 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Trans_Neu_CuCl_4.com
 Output=ala_RS_Trans_Neu_CuCl_4.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-3583.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      3585.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 28 17:31:12 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Ala_RS_Trans_Neu_CuCl_4
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     1.9532   -1.08411   0.88791 
 C                     2.3844   -0.86313  -0.54584 
 C                     3.8958   -0.84153  -0.72613 
 H                     4.13027  -0.69703  -1.77525 
 H                     4.33098  -1.77917  -0.4022 
 H                     4.34504  -0.03449  -0.15409 
 N                     1.72539   0.35651  -1.04065 
 H                     1.968    -1.70408  -1.09623 
 H                     1.62177   0.29965  -2.04404 
 H                     2.30835   1.16494  -0.86714 
 O                     2.65019  -1.9992    1.51265 
 H                     2.30497  -2.13217   2.40167 
 O                     1.02198  -0.49747   1.3993 
 H                    -4.32203  -0.04241   1.64286 
 C                    -3.79393  -0.79847   1.0723 
 O                    -0.8845   -0.94256  -1.01594 
 H                    -2.19305   1.68696   0.85953 
 H                    -3.2627   -1.44931   1.76102 
 H                    -4.52059  -1.38931   0.52776 
 C                    -2.07148  -1.08355  -0.7664 
 H                    -1.67776   0.42027   1.72139 
 N                    -1.84185   0.74437   0.77669 
 C                    -2.83169  -0.11754   0.10998 
 H                    -2.25185  -2.60577  -1.84398 
 O                    -2.78416  -2.05076  -1.26316 
 H                    -3.39639   0.50199  -0.5838 
 Cu                   -0.04336   0.7509   -0.1486 
 Cl                    0.32011   2.99574   0.04447 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed Jul 28 17:31:12 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5134         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.309          calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2136         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5223         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.472          calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0879         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0847         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0833         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0864         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0103         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0117         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0198         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9629         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0845         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0863         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0834         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5217         calculate D2E/DX2 analytically  !
 ! R18   R(16,20)                1.2211         calculate D2E/DX2 analytically  !
 ! R19   R(16,27)                2.0803         calculate D2E/DX2 analytically  !
 ! R20   R(17,22)                1.0093         calculate D2E/DX2 analytically  !
 ! R21   R(20,23)                1.5097         calculate D2E/DX2 analytically  !
 ! R22   R(20,25)                1.3001         calculate D2E/DX2 analytically  !
 ! R23   R(21,22)                1.0121         calculate D2E/DX2 analytically  !
 ! R24   R(22,23)                1.4721         calculate D2E/DX2 analytically  !
 ! R25   R(22,27)                2.0226         calculate D2E/DX2 analytically  !
 ! R26   R(23,26)                1.0881         calculate D2E/DX2 analytically  !
 ! R27   R(24,25)                0.9637         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                2.2823         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             113.7349         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             123.1781         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            123.0508         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.4007         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              108.1726         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.9136         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.1382         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.3342         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.4016         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              109.334          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              110.5587         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.0221         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.5236         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.719          calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.626          calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.4588         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.2723         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             113.9154         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.9256         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             111.0875         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            105.8321         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            110.2597         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.8006         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.545          calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           109.1881         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           108.6583         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           111.0874         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           110.5065         calculate D2E/DX2 analytically  !
 ! A29   A(20,16,27)           113.693          calculate D2E/DX2 analytically  !
 ! A30   A(16,20,23)           122.2918         calculate D2E/DX2 analytically  !
 ! A31   A(16,20,25)           122.7306         calculate D2E/DX2 analytically  !
 ! A32   A(23,20,25)           114.9496         calculate D2E/DX2 analytically  !
 ! A33   A(17,22,21)           106.1918         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,23)           110.487          calculate D2E/DX2 analytically  !
 ! A35   A(17,22,27)           110.1174         calculate D2E/DX2 analytically  !
 ! A36   A(21,22,23)           110.1355         calculate D2E/DX2 analytically  !
 ! A37   A(21,22,27)           106.4915         calculate D2E/DX2 analytically  !
 ! A38   A(23,22,27)           113.1161         calculate D2E/DX2 analytically  !
 ! A39   A(15,23,20)           113.5278         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,22)           113.6256         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,26)           109.2573         calculate D2E/DX2 analytically  !
 ! A42   A(20,23,22)           107.3953         calculate D2E/DX2 analytically  !
 ! A43   A(20,23,26)           104.8043         calculate D2E/DX2 analytically  !
 ! A44   A(22,23,26)           107.7194         calculate D2E/DX2 analytically  !
 ! A45   A(20,25,24)           110.852          calculate D2E/DX2 analytically  !
 ! A46   A(7,27,16)             90.6297         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             95.1613         calculate D2E/DX2 analytically  !
 ! A48   A(16,27,22)            80.1288         calculate D2E/DX2 analytically  !
 ! A49   A(16,27,28)           154.2064         calculate D2E/DX2 analytically  !
 ! A50   A(22,27,28)            96.0899         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,22,16,-1)      170.7585         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,22,16,-2)      173.1971         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -42.2301         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)          -168.5788         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            77.0173         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           139.8983         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)            13.5496         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)          -100.8543         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)         -176.9823         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)           0.8924         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)            179.0296         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)             59.6118         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)            -61.0236         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)            -57.2951         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)           -176.7129         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)             62.6518         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)             62.3484         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)            -57.0695         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)           -177.7048         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)           -153.1862         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)            90.6635         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,27)           -28.1491         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)             80.3121         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)           -35.8382         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,27)          -154.6508         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)            -40.4342         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)          -156.5844         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,27)            84.6029         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,16)          -66.9581         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,27,28)          138.2078         calculate D2E/DX2 analytically  !
 ! D29   D(9,7,27,16)           57.2069         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,27,28)          -97.6272         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,27,16)         171.7282         calculate D2E/DX2 analytically  !
 ! D32   D(10,7,27,28)          16.8941         calculate D2E/DX2 analytically  !
 ! D33   D(14,15,23,20)       -178.2774         calculate D2E/DX2 analytically  !
 ! D34   D(14,15,23,22)         58.6057         calculate D2E/DX2 analytically  !
 ! D35   D(14,15,23,26)        -61.7061         calculate D2E/DX2 analytically  !
 ! D36   D(18,15,23,20)         61.7278         calculate D2E/DX2 analytically  !
 ! D37   D(18,15,23,22)        -61.3891         calculate D2E/DX2 analytically  !
 ! D38   D(18,15,23,26)        178.2991         calculate D2E/DX2 analytically  !
 ! D39   D(19,15,23,20)        -58.9566         calculate D2E/DX2 analytically  !
 ! D40   D(19,15,23,22)        177.9265         calculate D2E/DX2 analytically  !
 ! D41   D(19,15,23,26)         57.6147         calculate D2E/DX2 analytically  !
 ! D42   D(27,16,20,23)         -0.8911         calculate D2E/DX2 analytically  !
 ! D43   D(27,16,20,25)        177.0897         calculate D2E/DX2 analytically  !
 ! D44   D(20,16,27,7)        -177.1359         calculate D2E/DX2 analytically  !
 ! D45   D(20,16,27,22)          9.6669         calculate D2E/DX2 analytically  !
 ! D46   D(20,16,27,28)        -73.8685         calculate D2E/DX2 analytically  !
 ! D47   D(16,20,23,15)       -138.7037         calculate D2E/DX2 analytically  !
 ! D48   D(16,20,23,22)        -12.2304         calculate D2E/DX2 analytically  !
 ! D49   D(16,20,23,26)        102.1438         calculate D2E/DX2 analytically  !
 ! D50   D(25,20,23,15)         43.1696         calculate D2E/DX2 analytically  !
 ! D51   D(25,20,23,22)        169.6429         calculate D2E/DX2 analytically  !
 ! D52   D(25,20,23,26)        -75.9829         calculate D2E/DX2 analytically  !
 ! D53   D(16,20,25,24)         -0.7969         calculate D2E/DX2 analytically  !
 ! D54   D(23,20,25,24)        177.3206         calculate D2E/DX2 analytically  !
 ! D55   D(17,22,23,15)        -90.3807         calculate D2E/DX2 analytically  !
 ! D56   D(17,22,23,20)        143.2037         calculate D2E/DX2 analytically  !
 ! D57   D(17,22,23,26)         30.7956         calculate D2E/DX2 analytically  !
 ! D58   D(21,22,23,15)         26.6232         calculate D2E/DX2 analytically  !
 ! D59   D(21,22,23,20)        -99.7924         calculate D2E/DX2 analytically  !
 ! D60   D(21,22,23,26)        147.7995         calculate D2E/DX2 analytically  !
 ! D61   D(27,22,23,15)        145.6527         calculate D2E/DX2 analytically  !
 ! D62   D(27,22,23,20)         19.2371         calculate D2E/DX2 analytically  !
 ! D63   D(27,22,23,26)        -93.171          calculate D2E/DX2 analytically  !
 ! D64   D(17,22,27,16)       -140.3944         calculate D2E/DX2 analytically  !
 ! D65   D(17,22,27,28)         13.8319         calculate D2E/DX2 analytically  !
 ! D66   D(21,22,27,16)        104.8874         calculate D2E/DX2 analytically  !
 ! D67   D(21,22,27,28)       -100.8863         calculate D2E/DX2 analytically  !
 ! D68   D(23,22,27,16)        -16.2256         calculate D2E/DX2 analytically  !
 ! D69   D(23,22,27,28)        138.0007         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    159 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 17:31:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.953203   -1.084105    0.887914
      2          6           0        2.384404   -0.863128   -0.545842
      3          6           0        3.895797   -0.841530   -0.726134
      4          1           0        4.130272   -0.697034   -1.775247
      5          1           0        4.330983   -1.779165   -0.402201
      6          1           0        4.345045   -0.034494   -0.154089
      7          7           0        1.725386    0.356508   -1.040645
      8          1           0        1.967998   -1.704084   -1.096228
      9          1           0        1.621772    0.299647   -2.044040
     10          1           0        2.308345    1.164943   -0.867141
     11          8           0        2.650189   -1.999199    1.512645
     12          1           0        2.304971   -2.132167    2.401672
     13          8           0        1.021978   -0.497465    1.399303
     14          1           0       -4.322030   -0.042405    1.642857
     15          6           0       -3.793932   -0.798470    1.072303
     16          8           0       -0.884503   -0.942557   -1.015943
     17          1           0       -2.193050    1.686962    0.859525
     18          1           0       -3.262704   -1.449309    1.761017
     19          1           0       -4.520590   -1.389313    0.527759
     20          6           0       -2.071484   -1.083552   -0.766404
     21          1           0       -1.677762    0.420268    1.721392
     22          7           0       -1.841852    0.744368    0.776687
     23          6           0       -2.831689   -0.117539    0.109977
     24          1           0       -2.251852   -2.605770   -1.843975
     25          8           0       -2.784161   -2.050758   -1.263159
     26          1           0       -3.396391    0.501985   -0.583798
     27         29           0       -0.043357    0.750899   -0.148600
     28         17           0        0.320106    2.995737    0.044468
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513414   0.000000
     3  C    2.537255   1.522262   0.000000
     4  H    3.461485   2.141747   1.084664   0.000000
     5  H    2.793088   2.156137   1.083272   1.759701   0.000000
     6  H    2.812181   2.164305   1.086447   1.764438   1.762281
     7  N    2.417976   1.471953   2.498979   2.726365   3.428972
     8  H    2.078801   1.087900   2.144150   2.480049   2.463942
     9  H    3.258983   2.044077   2.865371   2.712599   3.789053
    10  H    2.874815   2.054772   2.562386   2.758810   3.602084
    11  O    1.308998   2.366150   2.811382   3.833603   2.557366
    12  H    1.874470   3.210079   3.738936   4.778910   3.477217
    13  O    1.213608   2.402812   3.590919   4.447369   3.979659
    14  H    6.405750   7.102130   8.589726   9.140754   9.059428
    15  C    5.757182   6.387050   7.897352   8.420917   8.315658
    16  O    3.420129   3.303492   4.790142   5.077873   5.317696
    17  H    4.987087   5.425044   6.780977   7.253266   7.494598
    18  H    5.301072   6.128216   7.602595   8.229652   7.902683
    19  H    6.490983   7.007741   8.526892   8.978892   8.908825
    20  C    4.351422   4.466785   5.972323   6.295152   6.450434
    21  H    4.017677   4.825831   6.216677   6.870816   6.741822
    22  N    4.214039   4.711090   6.139557   6.652539   6.772141
    23  C    4.943139   5.309767   6.817794   7.235937   7.370699
    24  H    5.240341   5.120236   6.492742   6.661794   6.789382
    25  O    5.291895   5.351549   6.809733   7.064290   7.172188
    26  H    5.770596   5.939913   7.416286   7.714133   8.059090
    27  Cu   2.903076   2.942262   4.287926   4.707618   5.059683
    28  Cl   4.474765   4.415952   5.301322   5.609393   6.251907
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.793112   0.000000
     8  H    3.053770   2.075570   0.000000
     9  H    3.331633   1.010332   2.243470   0.000000
    10  H    2.468854   1.011688   2.898212   1.614067   0.000000
    11  O    3.083927   3.594983   2.712692   4.358020   3.973919
    12  H    3.885106   4.287070   3.540072   5.113202   4.642853
    13  O    3.697316   2.679067   2.928918   3.584934   3.091134
    14  H    8.851399   6.628088   7.058910   7.002785   7.191638
    15  C    8.266235   6.021743   6.222741   6.344076   6.697329
    16  O    5.377317   2.915425   2.953495   2.980179   3.828574
    17  H    6.836484   4.553558   5.713010   4.990812   4.849375
    18  H    7.971648   5.999277   5.965652   6.433927   6.691645
    19  H    8.994439   6.672331   6.696132   6.869887   7.423229
    20  C    6.530490   4.070037   4.100153   4.145568   4.924305
    21  H    6.324432   4.383415   5.073797   5.007989   4.810831
    22  N    6.304813   4.022228   4.900784   4.488983   4.483658
    23  C    7.182071   4.723937   5.197023   4.964589   5.386972
    24  H    7.279164   5.023828   4.379417   4.846281   5.997323
    25  O    7.491391   5.116684   4.767711   5.054347   6.035825
    26  H    7.771891   5.144169   5.822885   5.230221   5.750114
    27  Cu   4.458132   2.019837   3.312173   2.563001   2.493639
    28  Cl   5.042009   3.180851   5.109310   3.650356   2.852356
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962925   0.000000
    13  O    2.217909   2.307177   0.000000
    14  H    7.242778   6.989996   5.368875   0.000000
    15  C    6.569806   6.382992   4.836375   1.084460   0.000000
    16  O    4.472616   4.823692   3.109050   4.438027   3.584175
    17  H    6.121382   6.098865   3.924218   2.852521   2.964029
    18  H    5.943599   5.645860   4.404015   1.765081   1.086334
    19  H    7.263748   7.116998   5.681113   1.759838   1.083354
    20  C    5.322280   5.503604   3.821425   3.457381   2.535536
    21  H    4.962717   4.779107   2.869594   2.685589   2.526819
    22  N    5.314812   5.301997   3.182974   2.742361   2.505664
    23  C    5.963146   5.974602   4.081355   2.139271   1.521726
    24  H    5.972004   6.246155   5.067718   4.797340   3.761518
    25  O    6.102451   6.271912   4.897767   3.852720   2.835885
    26  H    6.871108   6.953943   4.945056   2.472076   2.142870
    27  Cu   4.192608   4.508947   2.255960   4.705921   4.237683
    28  Cl   5.703877   5.982600   3.811911   5.773611   5.690146
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.484831   0.000000
    18  H    3.691090   3.434100   0.000000
    19  H    3.975391   3.871819   1.762612   0.000000
    20  C    1.221095   3.214681   2.817914   2.786838   0.000000
    21  H    3.159043   1.616431   2.451312   3.575054   2.933534
    22  N    2.641166   1.009300   2.792838   3.433686   2.403155
    23  C    2.395805   2.055701   2.164560   2.155073   1.509681
    24  H    2.306850   5.073452   3.918570   3.500295   1.873723
    25  O    2.213126   4.338865   3.120318   2.580714   1.300062
    26  H    2.929681   2.221572   3.053453   2.465034   2.074283
    27  Cu   2.080289   2.552197   4.341860   5.008351   2.803603
    28  Cl   4.252730   2.948417   5.961669   6.549395   4.797688
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012143   0.000000
    23  C    2.053641   1.472129   0.000000
    24  H    4.711510   4.273101   3.216432   0.000000
    25  O    4.029595   3.586314   2.371729   0.963711   0.000000
    26  H    2.876502   2.079966   1.088128   3.543467   2.711615
    27  Cu   2.505487   2.022568   2.931867   4.361075   4.074743
    28  Cl   3.665596   3.206068   4.430642   6.446555   6.067411
                   26         27         28
    26  H    0.000000
    27  Cu   3.390309   0.000000
    28  Cl   4.519499   2.282253   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.953203   -1.084105    0.887914
      2          6           0        2.384404   -0.863128   -0.545842
      3          6           0        3.895797   -0.841530   -0.726134
      4          1           0        4.130272   -0.697034   -1.775247
      5          1           0        4.330983   -1.779165   -0.402201
      6          1           0        4.345045   -0.034494   -0.154089
      7          7           0        1.725386    0.356508   -1.040645
      8          1           0        1.967998   -1.704084   -1.096228
      9          1           0        1.621772    0.299647   -2.044040
     10          1           0        2.308345    1.164943   -0.867141
     11          8           0        2.650189   -1.999199    1.512645
     12          1           0        2.304971   -2.132167    2.401672
     13          8           0        1.021978   -0.497465    1.399303
     14          1           0       -4.322030   -0.042405    1.642857
     15          6           0       -3.793932   -0.798470    1.072303
     16          8           0       -0.884503   -0.942557   -1.015943
     17          1           0       -2.193050    1.686962    0.859525
     18          1           0       -3.262704   -1.449309    1.761017
     19          1           0       -4.520590   -1.389313    0.527759
     20          6           0       -2.071484   -1.083552   -0.766404
     21          1           0       -1.677762    0.420268    1.721392
     22          7           0       -1.841852    0.744368    0.776687
     23          6           0       -2.831689   -0.117539    0.109977
     24          1           0       -2.251852   -2.605770   -1.843975
     25          8           0       -2.784161   -2.050758   -1.263159
     26          1           0       -3.396391    0.501985   -0.583798
     27         29           0       -0.043357    0.750899   -0.148600
     28         17           0        0.320106    2.995737    0.044468
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6386158      0.3810185      0.2954651
 Leave Link  202 at Wed Jul 28 17:31:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.4593319636 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.74D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    295.812 Ang**2
 GePol: Cavity volume                                =    305.438 Ang**3
 Leave Link  301 at Wed Jul 28 17:31:13 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.15D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 17:31:13 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 17:31:13 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05886869069    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 28 17:31:15 2021, MaxMem=  4294967296 cpu:        31.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2187.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.54D-15 for   1552     84.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2187.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.25D-11 for   1938   1686.
 E= -2745.12873674862    
 DIIS: error= 7.95D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.12873674862     IErMin= 1 ErrMin= 7.95D-02
 ErrMax= 7.95D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D+01 BMatP= 1.93D+01
 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.861 Goal=   None    Shift=    0.000
 Gap=     1.607 Goal=   None    Shift=    0.000
 GapD=   -0.861 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.54D-01 MaxDP=9.34D+01              OVMax= 9.15D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.94D-02    CP:  1.41D+00
 E= -2745.83206847819     Delta-E=       -0.703331729564 Rises=F Damp=T
 DIIS: error= 4.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.83206847819     IErMin= 2 ErrMin= 4.96D-02
 ErrMax= 4.96D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D+00 BMatP= 1.93D+01
 IDIUse=3 WtCom= 5.04D-01 WtEn= 4.96D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.898D+00 0.190D+01
 Gap=     0.374 Goal=   None    Shift=    0.000
 Gap=     0.027 Goal=   None    Shift=    0.000
 RMSDP=9.13D-02 MaxDP=1.29D+01 DE=-7.03D-01 OVMax= 5.88D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.32D-02    CP:  9.88D-01  2.05D+00
 E= -2745.94078201244     Delta-E=       -0.108713534255 Rises=F Damp=F
 DIIS: error= 8.23D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2745.94078201244     IErMin= 2 ErrMin= 4.96D-02
 ErrMax= 8.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D+01 BMatP= 8.24D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.423D+00 0.194D-02 0.575D+00
 Coeff:      0.423D+00 0.194D-02 0.575D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.091 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=1.75D+01 DE=-1.09D-01 OVMax= 4.66D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.58D-02    CP:  5.08D-01  5.04D-01  4.84D-01
 E= -2747.54750105459     Delta-E=       -1.606719042146 Rises=F Damp=F
 DIIS: error= 1.42D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54750105459     IErMin= 4 ErrMin= 1.42D-02
 ErrMax= 1.42D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-01 BMatP= 8.24D+00
 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
 Coeff-Com: -0.454D+00 0.664D+00 0.647D-01 0.726D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.390D+00 0.570D+00 0.555D-01 0.765D+00
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=1.53D-02 MaxDP=2.03D+00 DE=-1.61D+00 OVMax= 4.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.39D-03    CP:  4.29D-01  5.20D-01  5.70D-01  7.09D-01
 E= -2747.57786448235     Delta-E=       -0.030363427765 Rises=F Damp=F
 DIIS: error= 7.31D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57786448235     IErMin= 5 ErrMin= 7.31D-03
 ErrMax= 7.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 3.83D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02
 Coeff-Com: -0.118D+00 0.161D+00 0.270D-02 0.416D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.171D+00 0.829D+00
 Coeff:     -0.109D+00 0.149D+00 0.251D-02 0.398D+00 0.560D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.97D-03 MaxDP=8.54D-01 DE=-3.04D-02 OVMax= 5.86D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.24D-03    CP:  4.52D-01  4.87D-01  5.08D-01  7.90D-01  1.05D+00
 E= -2747.59699170059     Delta-E=       -0.019127218233 Rises=F Damp=F
 DIIS: error= 1.73D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59699170059     IErMin= 6 ErrMin= 1.73D-03
 ErrMax= 1.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-03 BMatP= 1.40D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02
 Coeff-Com: -0.695D-02 0.598D-02 0.989D-03 0.129D-02 0.141D+00 0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.683D-02 0.587D-02 0.972D-03 0.127D-02 0.138D+00 0.861D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.71D-03 MaxDP=4.52D-01 DE=-1.91D-02 OVMax= 2.47D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-03    CP:  4.54D-01  5.20D-01  5.29D-01  7.64D-01  1.17D+00
                    CP:  1.32D+00
 E= -2747.59972537831     Delta-E=       -0.002733677724 Rises=F Damp=F
 DIIS: error= 7.80D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59972537831     IErMin= 7 ErrMin= 7.80D-04
 ErrMax= 7.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 8.90D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03
 Coeff-Com: -0.119D-02 0.275D-03 0.454D-02-0.885D-01-0.792D-01 0.337D+00
 Coeff-Com:  0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.118D-02 0.272D-03 0.451D-02-0.878D-01-0.786D-01 0.335D+00
 Coeff:      0.828D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.52D-01 DE=-2.73D-03 OVMax= 2.10D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.23D-04    CP:  4.52D-01  5.38D-01  5.43D-01  7.48D-01  1.18D+00
                    CP:  1.44D+00  1.21D+00
 E= -2747.60068125254     Delta-E=       -0.000955874233 Rises=F Damp=F
 DIIS: error= 3.28D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60068125254     IErMin= 8 ErrMin= 3.28D-04
 ErrMax= 3.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.62D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
 Coeff-Com: -0.438D-02 0.590D-02 0.318D-02-0.200D-01-0.437D-01-0.703D-01
 Coeff-Com:  0.278D+00 0.851D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.437D-02 0.588D-02 0.317D-02-0.199D-01-0.435D-01-0.701D-01
 Coeff:      0.278D+00 0.851D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.07D-04 MaxDP=5.79D-02 DE=-9.56D-04 OVMax= 1.15D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.99D-04    CP:  4.51D-01  5.41D-01  5.48D-01  7.44D-01  1.15D+00
                    CP:  1.44D+00  1.29D+00  1.41D+00
 E= -2747.60087073195     Delta-E=       -0.000189479410 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60087073195     IErMin= 9 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 4.10D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com: -0.188D-02 0.254D-02 0.143D-02 0.945D-02-0.148D-02-0.984D-01
 Coeff-Com: -0.405D-01 0.359D+00 0.770D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.188D-02 0.254D-02 0.142D-02 0.944D-02-0.148D-02-0.983D-01
 Coeff:     -0.404D-01 0.358D+00 0.770D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=4.06D-02 DE=-1.89D-04 OVMax= 5.65D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.55D-05    CP:  4.50D-01  5.43D-01  5.50D-01  7.43D-01  1.13D+00
                    CP:  1.43D+00  1.30D+00  1.63D+00  1.62D+00
 E= -2747.60091940667     Delta-E=       -0.000048674714 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60091940667     IErMin=10 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-03 0.425D-03 0.114D-03 0.325D-02 0.787D-02 0.646D-03
 Coeff-Com: -0.591D-01-0.121D+00 0.809D-01 0.109D+01
 Coeff:     -0.415D-03 0.425D-03 0.114D-03 0.325D-02 0.787D-02 0.646D-03
 Coeff:     -0.591D-01-0.121D+00 0.809D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.68D-04 MaxDP=3.39D-02 DE=-4.87D-05 OVMax= 3.44D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  4.49D-01  5.44D-01  5.53D-01  7.42D-01  1.11D+00
                    CP:  1.39D+00  1.31D+00  1.83D+00  2.04D+00  1.63D+00
 E= -2747.60094013601     Delta-E=       -0.000020729339 Rises=F Damp=F
 DIIS: error= 6.76D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60094013601     IErMin=11 ErrMin= 6.76D-05
 ErrMax= 6.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 2.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.194D-03-0.184D-03-0.905D-03 0.191D-02 0.167D-01
 Coeff-Com: -0.417D-02-0.748D-01-0.115D+00 0.183D+00 0.993D+00
 Coeff:      0.123D-03-0.194D-03-0.184D-03-0.905D-03 0.191D-02 0.167D-01
 Coeff:     -0.417D-02-0.748D-01-0.115D+00 0.183D+00 0.993D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=2.13D-02 DE=-2.07D-05 OVMax= 1.56D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  4.49D-01  5.43D-01  5.53D-01  7.42D-01  1.10D+00
                    CP:  1.37D+00  1.30D+00  1.91D+00  2.25D+00  2.03D+00
                    CP:  1.49D+00
 E= -2747.60095098523     Delta-E=       -0.000010849227 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60095098523     IErMin=12 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 5.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.306D-03-0.124D-03-0.132D-02-0.401D-02 0.137D-02
 Coeff-Com:  0.315D-01 0.614D-01-0.500D-01-0.555D+00 0.710D-01 0.145D+01
 Coeff:      0.288D-03-0.306D-03-0.124D-03-0.132D-02-0.401D-02 0.137D-02
 Coeff:      0.315D-01 0.614D-01-0.500D-01-0.555D+00 0.710D-01 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=1.93D-02 DE=-1.08D-05 OVMax= 2.49D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  4.48D-01  5.42D-01  5.52D-01  7.42D-01  1.10D+00
                    CP:  1.35D+00  1.29D+00  1.99D+00  2.41D+00  2.38D+00
                    CP:  2.25D+00  2.47D+00
 E= -2747.60096458596     Delta-E=       -0.000013600728 Rises=F Damp=F
 DIIS: error= 4.87D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60096458596     IErMin=13 ErrMin= 4.87D-05
 ErrMax= 4.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 4.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.873D-04-0.244D-04 0.101D-04-0.246D-03-0.435D-02-0.127D-01
 Coeff-Com:  0.236D-01 0.956D-01 0.667D-01-0.493D+00-0.872D+00 0.869D+00
 Coeff-Com:  0.133D+01
 Coeff:      0.873D-04-0.244D-04 0.101D-04-0.246D-03-0.435D-02-0.127D-01
 Coeff:      0.236D-01 0.956D-01 0.667D-01-0.493D+00-0.872D+00 0.869D+00
 Coeff:      0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.80D-04 MaxDP=2.21D-02 DE=-1.36D-05 OVMax= 3.59D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  4.48D-01  5.40D-01  5.52D-01  7.42D-01  1.10D+00
                    CP:  1.32D+00  1.27D+00  2.09D+00  2.59D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00
 E= -2747.60097841730     Delta-E=       -0.000013831341 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60097841730     IErMin=14 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-03 0.411D-03 0.102D-03 0.991D-03 0.154D-02-0.508D-02
 Coeff-Com: -0.162D-01-0.214D-01 0.637D-01 0.271D+00-0.449D+00-0.862D+00
 Coeff-Com:  0.587D+00 0.143D+01
 Coeff:     -0.310D-03 0.411D-03 0.102D-03 0.991D-03 0.154D-02-0.508D-02
 Coeff:     -0.162D-01-0.214D-01 0.637D-01 0.271D+00-0.449D+00-0.862D+00
 Coeff:      0.587D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.60D-02 DE=-1.38D-05 OVMax= 4.01D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.22D-05    CP:  4.47D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.26D+00  2.20D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2747.60098604014     Delta-E=       -0.000007622841 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60098604014     IErMin=15 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-04 0.704D-04 0.385D-04 0.283D-03 0.149D-02 0.201D-02
 Coeff-Com: -0.103D-01-0.290D-01-0.237D-02 0.190D+00 0.133D+00-0.399D+00
 Coeff-Com: -0.261D+00 0.301D+00 0.107D+01
 Coeff:     -0.829D-04 0.704D-04 0.385D-04 0.283D-03 0.149D-02 0.201D-02
 Coeff:     -0.103D-01-0.290D-01-0.237D-02 0.190D+00 0.133D+00-0.399D+00
 Coeff:     -0.261D+00 0.301D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=7.71D-03 DE=-7.62D-06 OVMax= 1.32D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  4.46D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.25D+00  2.24D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.60098676103     Delta-E=       -0.000000720885 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60098676103     IErMin=16 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.274D-04-0.946D-07-0.399D-04 0.160D-03 0.797D-03
 Coeff-Com:  0.835D-05-0.136D-02-0.732D-02-0.475D-03 0.829D-01 0.431D-01
 Coeff-Com: -0.132D+00-0.143D+00 0.222D+00 0.935D+00
 Coeff:      0.112D-04-0.274D-04-0.946D-07-0.399D-04 0.160D-03 0.797D-03
 Coeff:      0.835D-05-0.136D-02-0.732D-02-0.475D-03 0.829D-01 0.431D-01
 Coeff:     -0.132D+00-0.143D+00 0.222D+00 0.935D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.06D-06 MaxDP=1.10D-03 DE=-7.21D-07 OVMax= 2.00D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  4.46D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.25D+00  2.24D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.32D+00
 E= -2747.60098680239     Delta-E=       -0.000000041363 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60098680239     IErMin=17 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-05 0.273D-05-0.132D-04-0.717D-04-0.211D-03-0.792D-04
 Coeff-Com:  0.196D-02 0.500D-02-0.198D-02-0.359D-01 0.207D-02 0.908D-01
 Coeff-Com:  0.841D-02-0.109D+00-0.141D+00 0.315D+00 0.865D+00
 Coeff:      0.307D-05 0.273D-05-0.132D-04-0.717D-04-0.211D-03-0.792D-04
 Coeff:      0.196D-02 0.500D-02-0.198D-02-0.359D-01 0.207D-02 0.908D-01
 Coeff:      0.841D-02-0.109D+00-0.141D+00 0.315D+00 0.865D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=3.33D-04 DE=-4.14D-08 OVMax= 7.32D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  4.46D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.25D+00  2.24D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.41D+00  1.39D+00
 E= -2747.60098681389     Delta-E=       -0.000000011498 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60098681389     IErMin=18 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04-0.140D-04-0.370D-05 0.191D-04-0.536D-04-0.991D-04
 Coeff-Com:  0.569D-04 0.957D-04 0.130D-02 0.959D-03-0.166D-01-0.100D-01
 Coeff-Com:  0.280D-01 0.295D-01-0.568D-01-0.192D+00 0.950D-01 0.112D+01
 Coeff:      0.135D-04-0.140D-04-0.370D-05 0.191D-04-0.536D-04-0.991D-04
 Coeff:      0.569D-04 0.957D-04 0.130D-02 0.959D-03-0.166D-01-0.100D-01
 Coeff:      0.280D-01 0.295D-01-0.568D-01-0.192D+00 0.950D-01 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.34D-04 DE=-1.15D-08 OVMax= 5.67D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  4.46D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.25D+00  2.24D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.44D+00  1.47D+00  1.49D+00
 E= -2747.60098682144     Delta-E=       -0.000000007555 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60098682144     IErMin=19 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 5.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-05-0.647D-05 0.515D-05 0.125D-04 0.485D-04 0.722D-04
 Coeff-Com: -0.589D-03-0.179D-02 0.142D-03 0.110D-01-0.177D-02-0.285D-01
 Coeff-Com: -0.394D-03 0.387D-01 0.410D-01-0.137D+00-0.323D+00 0.104D+00
 Coeff-Com:  0.130D+01
 Coeff:      0.308D-05-0.647D-05 0.515D-05 0.125D-04 0.485D-04 0.722D-04
 Coeff:     -0.589D-03-0.179D-02 0.142D-03 0.110D-01-0.177D-02-0.285D-01
 Coeff:     -0.394D-03 0.387D-01 0.410D-01-0.137D+00-0.323D+00 0.104D+00
 Coeff:      0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.55D-04 DE=-7.56D-09 OVMax= 6.11D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.82D-07    CP:  4.46D-01  5.38D-01  5.51D-01  7.42D-01  1.09D+00
                    CP:  1.29D+00  1.25D+00  2.24D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.43D+00  1.43D+00  1.90D+00  1.85D+00
 E= -2747.60098682783     Delta-E=       -0.000000006389 Rises=F Damp=F
 DIIS: error= 9.25D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098682783     IErMin=20 ErrMin= 9.25D-07
 ErrMax= 9.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04 0.224D-04 0.340D-05-0.118D-04 0.283D-04 0.210D-04
 Coeff-Com: -0.183D-05 0.158D-03-0.549D-03-0.176D-02 0.570D-02 0.805D-02
 Coeff-Com: -0.114D-01-0.144D-01 0.225D-01 0.817D-01-0.666D-01-0.530D+00
 Coeff-Com:  0.499D-01 0.146D+01
 Coeff:     -0.177D-04 0.224D-04 0.340D-05-0.118D-04 0.283D-04 0.210D-04
 Coeff:     -0.183D-05 0.158D-03-0.549D-03-0.176D-02 0.570D-02 0.805D-02
 Coeff:     -0.114D-01-0.144D-01 0.225D-01 0.817D-01-0.666D-01-0.530D+00
 Coeff:      0.499D-01 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=2.01D-04 DE=-6.39D-09 OVMax= 6.46D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60098683306     Delta-E=       -0.000000005229 Rises=F Damp=F
 DIIS: error= 5.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683306     IErMin=20 ErrMin= 5.75D-07
 ErrMax= 5.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-06-0.308D-05 0.870D-05-0.610D-05-0.937D-04 0.137D-03
 Coeff-Com:  0.831D-03 0.557D-03-0.306D-02 0.127D-02 0.106D-01-0.381D-02
 Coeff-Com: -0.179D-01-0.924D-02 0.916D-01 0.163D+00-0.115D+00-0.874D+00
 Coeff-Com:  0.847D-01 0.167D+01
 Coeff:      0.462D-06-0.308D-05 0.870D-05-0.610D-05-0.937D-04 0.137D-03
 Coeff:      0.831D-03 0.557D-03-0.306D-02 0.127D-02 0.106D-01-0.381D-02
 Coeff:     -0.179D-01-0.924D-02 0.916D-01 0.163D+00-0.115D+00-0.874D+00
 Coeff:      0.847D-01 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.60D-04 DE=-5.23D-09 OVMax= 7.58D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00
 E= -2747.60098683678     Delta-E=       -0.000000003722 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683678     IErMin=20 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 7.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-05 0.477D-05 0.728D-05 0.558D-04-0.959D-04-0.572D-03
 Coeff-Com: -0.130D-03 0.310D-02 0.410D-03-0.791D-02 0.108D-02 0.804D-02
 Coeff-Com:  0.322D-02-0.299D-01-0.547D-02 0.126D+00 0.112D+00-0.433D+00
 Coeff-Com: -0.254D+00 0.148D+01
 Coeff:     -0.205D-05 0.477D-05 0.728D-05 0.558D-04-0.959D-04-0.572D-03
 Coeff:     -0.130D-03 0.310D-02 0.410D-03-0.791D-02 0.108D-02 0.804D-02
 Coeff:      0.322D-02-0.299D-01-0.547D-02 0.126D+00 0.112D+00-0.433D+00
 Coeff:     -0.254D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=1.04D-04 DE=-3.72D-09 OVMax= 3.69D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.00D+00  1.41D+00
 E= -2747.60098683776     Delta-E=       -0.000000000980 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683776     IErMin=20 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05-0.251D-05 0.852D-04-0.499D-04-0.585D-03-0.531D-03
 Coeff-Com:  0.192D-02-0.341D-03-0.623D-02 0.293D-02 0.961D-02 0.179D-02
 Coeff-Com: -0.537D-01-0.649D-01 0.113D+00 0.456D+00-0.239D+00-0.969D+00
 Coeff-Com:  0.737D+00 0.101D+01
 Coeff:     -0.506D-05-0.251D-05 0.852D-04-0.499D-04-0.585D-03-0.531D-03
 Coeff:      0.192D-02-0.341D-03-0.623D-02 0.293D-02 0.961D-02 0.179D-02
 Coeff:     -0.537D-01-0.649D-01 0.113D+00 0.456D+00-0.239D+00-0.969D+00
 Coeff:      0.737D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.63D-07 MaxDP=4.97D-05 DE=-9.80D-10 OVMax= 2.13D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.63D+00  1.72D+00
 E= -2747.60098683811     Delta-E=       -0.000000000350 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683811     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-05-0.244D-04 0.427D-04 0.282D-03 0.896D-04-0.142D-02
 Coeff-Com: -0.670D-03 0.401D-02 0.146D-03-0.393D-02-0.440D-02 0.139D-01
 Coeff-Com:  0.166D-01-0.285D-01-0.104D+00 0.122D+00 0.200D+00-0.477D+00
 Coeff-Com: -0.133D+00 0.140D+01
 Coeff:     -0.297D-05-0.244D-04 0.427D-04 0.282D-03 0.896D-04-0.142D-02
 Coeff:     -0.670D-03 0.401D-02 0.146D-03-0.393D-02-0.440D-02 0.139D-01
 Coeff:      0.166D-01-0.285D-01-0.104D+00 0.122D+00 0.200D+00-0.477D+00
 Coeff:     -0.133D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.56D-05 DE=-3.50D-10 OVMax= 8.21D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.75D-08    CP:  1.00D+00  1.69D+00  1.95D+00  1.50D+00
 E= -2747.60098683820     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683820     IErMin=20 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 2.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04 0.172D-04 0.165D-03 0.141D-03-0.572D-03 0.272D-04
 Coeff-Com:  0.173D-02-0.801D-03-0.237D-02-0.252D-03 0.132D-01 0.125D-01
 Coeff-Com: -0.318D-01-0.103D+00 0.770D-01 0.231D+00-0.253D+00-0.238D+00
 Coeff-Com:  0.273D+00 0.102D+01
 Coeff:     -0.210D-04 0.172D-04 0.165D-03 0.141D-03-0.572D-03 0.272D-04
 Coeff:      0.173D-02-0.801D-03-0.237D-02-0.252D-03 0.132D-01 0.125D-01
 Coeff:     -0.318D-01-0.103D+00 0.770D-01 0.231D+00-0.253D+00-0.238D+00
 Coeff:      0.273D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.87D-05 DE=-8.55D-11 OVMax= 3.16D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.39D-08    CP:  1.00D+00  1.71D+00  2.02D+00  1.38D+00  1.13D+00
 E= -2747.60098683819     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 5.81D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60098683820     IErMin=20 ErrMin= 5.81D-08
 ErrMax= 5.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 7.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-05-0.229D-04-0.276D-05 0.113D-03 0.241D-03-0.413D-03
 Coeff-Com: -0.208D-03 0.180D-03 0.850D-03-0.915D-04-0.339D-03-0.224D-02
 Coeff-Com:  0.601D-02-0.104D-01-0.122D-01 0.674D-01 0.352D-02-0.266D+00
 Coeff-Com:  0.518D-01 0.116D+01
 Coeff:     -0.193D-05-0.229D-04-0.276D-05 0.113D-03 0.241D-03-0.413D-03
 Coeff:     -0.208D-03 0.180D-03 0.850D-03-0.915D-04-0.339D-03-0.224D-02
 Coeff:      0.601D-02-0.104D-01-0.122D-01 0.674D-01 0.352D-02-0.266D+00
 Coeff:      0.518D-01 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=3.47D-06 DE= 7.28D-12 OVMax= 1.81D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  1.71D+00  2.01D+00  1.27D+00  1.21D+00
                    CP:  1.38D+00
 E= -2747.60098683816     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60098683820     IErMin=20 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04-0.179D-04 0.456D-04-0.362D-04-0.225D-03 0.245D-03
 Coeff-Com:  0.273D-03-0.232D-03-0.175D-02-0.570D-03 0.379D-02 0.175D-01
 Coeff-Com: -0.132D-01-0.502D-01 0.669D-01 0.599D-01-0.973D-01-0.403D+00
 Coeff-Com:  0.112D+00 0.131D+01
 Coeff:     -0.150D-04-0.179D-04 0.456D-04-0.362D-04-0.225D-03 0.245D-03
 Coeff:      0.273D-03-0.232D-03-0.175D-02-0.570D-03 0.379D-02 0.175D-01
 Coeff:     -0.132D-01-0.502D-01 0.669D-01 0.599D-01-0.973D-01-0.403D+00
 Coeff:      0.112D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=3.54D-06 DE= 2.64D-11 OVMax= 1.89D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.71D+00  2.02D+00  1.23D+00  1.19D+00
                    CP:  1.62D+00  2.18D+00
 E= -2747.60098683825     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 3.61D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683825     IErMin=20 ErrMin= 3.61D-08
 ErrMax= 3.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04-0.284D-04-0.383D-03-0.946D-05 0.592D-03 0.543D-03
 Coeff-Com: -0.903D-03-0.394D-02-0.370D-02 0.108D-01 0.251D-01-0.934D-02
 Coeff-Com: -0.531D-01-0.226D-02 0.544D-01 0.202D+00-0.244D+00-0.110D+01
 Coeff-Com:  0.293D+00 0.183D+01
 Coeff:     -0.115D-04-0.284D-04-0.383D-03-0.946D-05 0.592D-03 0.543D-03
 Coeff:     -0.903D-03-0.394D-02-0.370D-02 0.108D-01 0.251D-01-0.934D-02
 Coeff:     -0.531D-01-0.226D-02 0.544D-01 0.202D+00-0.244D+00-0.110D+01
 Coeff:      0.293D+00 0.183D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.06D-08 MaxDP=5.38D-06 DE=-8.64D-11 OVMax= 3.37D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.00D+00  1.69D+00  2.09D+00  1.14D+00  1.09D+00
                    CP:  2.12D+00  3.00D+00  2.29D+00
 E= -2747.60098683821     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60098683825     IErMin=20 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.983D-04 0.364D-05 0.796D-04 0.105D-03-0.114D-03
 Coeff-Com: -0.289D-03-0.465D-03 0.167D-02-0.375D-02 0.122D-02 0.146D-01
 Coeff-Com: -0.249D-01-0.205D-01 0.698D-01 0.136D+00-0.332D+00-0.488D+00
 Coeff-Com:  0.493D+00 0.115D+01
 Coeff:      0.127D-04-0.983D-04 0.364D-05 0.796D-04 0.105D-03-0.114D-03
 Coeff:     -0.289D-03-0.465D-03 0.167D-02-0.375D-02 0.122D-02 0.146D-01
 Coeff:     -0.249D-01-0.205D-01 0.698D-01 0.136D+00-0.332D+00-0.488D+00
 Coeff:      0.493D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=4.83D-06 DE= 4.55D-11 OVMax= 1.78D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.83D-09    CP:  1.00D+00  1.68D+00  2.14D+00  1.14D+00  1.11D+00
                    CP:  2.40D+00  3.00D+00  2.81D+00  1.61D+00
 E= -2747.60098683823     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 5.91D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60098683825     IErMin=20 ErrMin= 5.91D-09
 ErrMax= 5.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 4.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.685D-04-0.201D-03-0.203D-03 0.287D-03 0.121D-02
 Coeff-Com:  0.520D-03-0.340D-02-0.777D-02 0.577D-02 0.207D-01-0.169D-01
 Coeff-Com: -0.256D-01-0.139D-01 0.154D+00 0.210D+00-0.388D+00-0.411D+00
 Coeff-Com:  0.583D+00 0.892D+00
 Coeff:      0.106D-03 0.685D-04-0.201D-03-0.203D-03 0.287D-03 0.121D-02
 Coeff:      0.520D-03-0.340D-02-0.777D-02 0.577D-02 0.207D-01-0.169D-01
 Coeff:     -0.256D-01-0.139D-01 0.154D+00 0.210D+00-0.388D+00-0.411D+00
 Coeff:      0.583D+00 0.892D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=3.71D-06 DE=-2.00D-11 OVMax= 9.78D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.33D-09    CP:  1.00D+00  1.67D+00  2.19D+00  1.16D+00  1.10D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  1.99D+00  1.34D+00
 E= -2747.60098683819     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.39D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60098683825     IErMin=20 ErrMin= 2.39D-09
 ErrMax= 2.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-04-0.464D-05 0.129D-04 0.723D-04 0.527D-04-0.363D-03
 Coeff-Com: -0.134D-02 0.231D-02 0.174D-02-0.462D-02 0.274D-02 0.298D-02
 Coeff-Com: -0.144D-01-0.271D-02 0.893D-01 0.588D-02-0.147D+00-0.703D-01
 Coeff-Com:  0.230D+00 0.906D+00
 Coeff:     -0.100D-04-0.464D-05 0.129D-04 0.723D-04 0.527D-04-0.363D-03
 Coeff:     -0.134D-02 0.231D-02 0.174D-02-0.462D-02 0.274D-02 0.298D-02
 Coeff:     -0.144D-01-0.271D-02 0.893D-01 0.588D-02-0.147D+00-0.703D-01
 Coeff:      0.230D+00 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.17D-09 MaxDP=1.17D-06 DE= 3.27D-11 OVMax= 1.51D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.19D-09    CP:  1.00D+00  1.67D+00  2.20D+00  1.16D+00  1.08D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  2.07D+00  1.13D+00
                    CP:  1.58D+00
 E= -2747.60098683826     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 7.55D-10 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60098683826     IErMin=20 ErrMin= 7.55D-10
 ErrMax= 7.55D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-15 BMatP= 3.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-05 0.546D-05-0.792D-05-0.144D-03-0.209D-03 0.924D-04
 Coeff-Com:  0.269D-02-0.892D-03-0.649D-02 0.573D-02 0.702D-02-0.574D-02
 Coeff-Com: -0.314D-01 0.650D-02 0.672D-01 0.123D-01-0.131D+00-0.782D-01
 Coeff-Com:  0.306D+00 0.846D+00
 Coeff:      0.635D-05 0.546D-05-0.792D-05-0.144D-03-0.209D-03 0.924D-04
 Coeff:      0.269D-02-0.892D-03-0.649D-02 0.573D-02 0.702D-02-0.574D-02
 Coeff:     -0.314D-01 0.650D-02 0.672D-01 0.123D-01-0.131D+00-0.782D-01
 Coeff:      0.306D+00 0.846D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.31D-09 MaxDP=7.61D-07 DE=-7.00D-11 OVMax= 7.12D-08

 Error on total polarization charges =  0.01480
 SCF Done:  E(UBHandHLYP) =  -2747.60098684     A.U. after   32 cycles
            NFock= 32  Conv=0.53D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739203281287D+03 PE=-9.645826298094D+03 EE= 2.589562698005D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 17:36:06 2021, MaxMem=  4294967296 cpu:      4625.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.20015194D+03


 **** Warning!!: The largest beta MO coefficient is  0.20078012D+03

 Leave Link  801 at Wed Jul 28 17:36:07 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 17:36:10 2021, MaxMem=  4294967296 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 17:36:10 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 17:40:37 2021, MaxMem=  4294967296 cpu:      4242.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.87D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.82D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-01 1.98D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 6.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-05 6.96D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-07 3.59D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-09 4.24D-06.
     25 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 4.76D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-13 2.77D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-15 3.76D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.40D-16 1.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 17:58:35 2021, MaxMem=  4294967296 cpu:     17204.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41854-102.75027 -39.82018 -34.88899 -34.87314
 Alpha  occ. eigenvalues --  -34.84942 -19.80033 -19.78993 -19.76018 -19.74351
 Alpha  occ. eigenvalues --  -14.87866 -14.87580 -10.79470 -10.78295 -10.68251
 Alpha  occ. eigenvalues --  -10.67745 -10.60769 -10.60471  -9.82821  -7.47892
 Alpha  occ. eigenvalues --   -7.47574  -7.47561  -4.80190  -3.26097  -3.23000
 Alpha  occ. eigenvalues --   -3.18186  -1.32103  -1.30758  -1.22376  -1.20937
 Alpha  occ. eigenvalues --   -1.08800  -1.08470  -0.91173  -0.90591  -0.86859
 Alpha  occ. eigenvalues --   -0.81023  -0.80302  -0.74238  -0.73337  -0.67018
 Alpha  occ. eigenvalues --   -0.66138  -0.65288  -0.63633  -0.63457  -0.60769
 Alpha  occ. eigenvalues --   -0.59199  -0.58721  -0.58229  -0.57163  -0.56423
 Alpha  occ. eigenvalues --   -0.54706  -0.54355  -0.53711  -0.53428  -0.52522
 Alpha  occ. eigenvalues --   -0.51732  -0.50718  -0.50370  -0.48319  -0.47743
 Alpha  occ. eigenvalues --   -0.45762  -0.45351  -0.44705  -0.43487  -0.42926
 Alpha  occ. eigenvalues --   -0.42527  -0.40974  -0.39588  -0.34631  -0.34530
 Alpha  occ. eigenvalues --   -0.34377
 Alpha virt. eigenvalues --   -0.00851   0.00463   0.01245   0.01725   0.01906
 Alpha virt. eigenvalues --    0.02798   0.03543   0.03965   0.04338   0.04831
 Alpha virt. eigenvalues --    0.05210   0.05954   0.06034   0.06551   0.06660
 Alpha virt. eigenvalues --    0.06885   0.08071   0.08818   0.09454   0.09838
 Alpha virt. eigenvalues --    0.10368   0.10792   0.11342   0.11666   0.12122
 Alpha virt. eigenvalues --    0.12453   0.12864   0.13306   0.13481   0.14399
 Alpha virt. eigenvalues --    0.14535   0.14978   0.15623   0.16043   0.16296
 Alpha virt. eigenvalues --    0.16545   0.16662   0.16942   0.17118   0.17511
 Alpha virt. eigenvalues --    0.18103   0.18571   0.18646   0.19091   0.19349
 Alpha virt. eigenvalues --    0.19830   0.20464   0.20984   0.21558   0.21695
 Alpha virt. eigenvalues --    0.22328   0.23012   0.23693   0.24253   0.24561
 Alpha virt. eigenvalues --    0.24888   0.25384   0.25606   0.26291   0.27443
 Alpha virt. eigenvalues --    0.27841   0.28336   0.28712   0.29238   0.29910
 Alpha virt. eigenvalues --    0.30118   0.30818   0.31105   0.31899   0.32250
 Alpha virt. eigenvalues --    0.32887   0.33055   0.33361   0.33754   0.34366
 Alpha virt. eigenvalues --    0.35244   0.35940   0.36520   0.37141   0.37668
 Alpha virt. eigenvalues --    0.38615   0.38687   0.39263   0.39803   0.41331
 Alpha virt. eigenvalues --    0.41753   0.42595   0.43118   0.43603   0.44187
 Alpha virt. eigenvalues --    0.44601   0.45268   0.46208   0.46592   0.47268
 Alpha virt. eigenvalues --    0.47846   0.48821   0.51291   0.52522   0.54517
 Alpha virt. eigenvalues --    0.55574   0.56661   0.58413   0.59115   0.61098
 Alpha virt. eigenvalues --    0.63967   0.66944   0.69887   0.74545   0.74960
 Alpha virt. eigenvalues --    0.75839   0.78316   0.78606   0.79762   0.80154
 Alpha virt. eigenvalues --    0.81117   0.81243   0.82786   0.84011   0.85593
 Alpha virt. eigenvalues --    0.86092   0.87746   0.87952   0.88567   0.90700
 Alpha virt. eigenvalues --    0.91531   0.94479   0.95241   0.96234   0.97773
 Alpha virt. eigenvalues --    1.00213   1.00953   1.02164   1.04373   1.05478
 Alpha virt. eigenvalues --    1.05577   1.07240   1.08394   1.09297   1.10345
 Alpha virt. eigenvalues --    1.10889   1.11511   1.11984   1.13145   1.14558
 Alpha virt. eigenvalues --    1.16558   1.17241   1.18081   1.19855   1.20280
 Alpha virt. eigenvalues --    1.21442   1.22318   1.23084   1.24220   1.25890
 Alpha virt. eigenvalues --    1.26124   1.28987   1.29132   1.31636   1.31747
 Alpha virt. eigenvalues --    1.33411   1.34213   1.35923   1.37763   1.38892
 Alpha virt. eigenvalues --    1.40423   1.42565   1.43859   1.45949   1.46850
 Alpha virt. eigenvalues --    1.47868   1.47919   1.50953   1.53115   1.54235
 Alpha virt. eigenvalues --    1.54897   1.58692   1.61187   1.64449   1.64971
 Alpha virt. eigenvalues --    1.65673   1.67075   1.70123   1.70394   1.71391
 Alpha virt. eigenvalues --    1.75750   1.77524   1.79576   1.80714   1.82311
 Alpha virt. eigenvalues --    1.83514   1.86465   1.89497   1.90158   1.93227
 Alpha virt. eigenvalues --    1.94002   1.94693   1.98179   1.98557   1.99291
 Alpha virt. eigenvalues --    2.00817   2.02595   2.05705   2.06494   2.08084
 Alpha virt. eigenvalues --    2.09488   2.13078   2.13872   2.14861   2.15327
 Alpha virt. eigenvalues --    2.15819   2.16544   2.18009   2.18429   2.19695
 Alpha virt. eigenvalues --    2.24005   2.25497   2.25796   2.27248   2.27898
 Alpha virt. eigenvalues --    2.30102   2.32164   2.35496   2.38154   2.39803
 Alpha virt. eigenvalues --    2.40674   2.41561   2.42566   2.43353   2.44480
 Alpha virt. eigenvalues --    2.46388   2.46405   2.48866   2.49328   2.51245
 Alpha virt. eigenvalues --    2.52258   2.55244   2.55488   2.56565   2.58868
 Alpha virt. eigenvalues --    2.61050   2.62279   2.63028   2.63181   2.63716
 Alpha virt. eigenvalues --    2.64500   2.65486   2.68100   2.69840   2.71586
 Alpha virt. eigenvalues --    2.73838   2.74736   2.76987   2.78799   2.81067
 Alpha virt. eigenvalues --    2.82119   2.82729   2.83721   2.85297   2.86164
 Alpha virt. eigenvalues --    2.87237   2.88507   2.90860   2.95115   2.97563
 Alpha virt. eigenvalues --    2.98713   2.99572   3.02228   3.02698   3.03193
 Alpha virt. eigenvalues --    3.04271   3.04448   3.06293   3.11805   3.12999
 Alpha virt. eigenvalues --    3.17005   3.18606   3.23889   3.25757   3.37494
 Alpha virt. eigenvalues --    3.38348   3.41114   3.41360   3.48920   3.50866
 Alpha virt. eigenvalues --    3.53940   3.54333   3.61042   3.61273   3.62899
 Alpha virt. eigenvalues --    3.63277   3.66851   3.67696   3.69430   3.71504
 Alpha virt. eigenvalues --    4.02088   4.12601   4.18671   4.46667   4.50348
 Alpha virt. eigenvalues --    4.53100   4.59786   4.62768   4.65402   4.68019
 Alpha virt. eigenvalues --    4.70521   4.72116   4.88965   4.91065   4.96731
 Alpha virt. eigenvalues --    5.02210  40.60248
  Beta  occ. eigenvalues -- -325.41813-102.74955 -39.79168 -34.84962 -34.84502
  Beta  occ. eigenvalues --  -34.84059 -19.80029 -19.78993 -19.75867 -19.74336
  Beta  occ. eigenvalues --  -14.87660 -14.87372 -10.79473 -10.78292 -10.68255
  Beta  occ. eigenvalues --  -10.67749 -10.60764 -10.60464  -9.82750  -7.47652
  Beta  occ. eigenvalues --   -7.47532  -7.47520  -4.73730  -3.15867  -3.15131
  Beta  occ. eigenvalues --   -3.14437  -1.32010  -1.30748  -1.22161  -1.20912
  Beta  occ. eigenvalues --   -1.08440  -1.08124  -0.91063  -0.90483  -0.86282
  Beta  occ. eigenvalues --   -0.80982  -0.80280  -0.74128  -0.73277  -0.66248
  Beta  occ. eigenvalues --   -0.65949  -0.65060  -0.63475  -0.60792  -0.59663
  Beta  occ. eigenvalues --   -0.58554  -0.57819  -0.56740  -0.56054  -0.53676
  Beta  occ. eigenvalues --   -0.53600  -0.52091  -0.51857  -0.51263  -0.50695
  Beta  occ. eigenvalues --   -0.50040  -0.49806  -0.48506  -0.47389  -0.45698
  Beta  occ. eigenvalues --   -0.45311  -0.44454  -0.43784  -0.43361  -0.42003
  Beta  occ. eigenvalues --   -0.41264  -0.39667  -0.37414  -0.34280  -0.34134
  Beta virt. eigenvalues --   -0.03856  -0.00804   0.00486   0.01261   0.01731
  Beta virt. eigenvalues --    0.01927   0.02809   0.03589   0.03973   0.04356
  Beta virt. eigenvalues --    0.04845   0.05243   0.05962   0.06085   0.06564
  Beta virt. eigenvalues --    0.06673   0.06892   0.08084   0.08940   0.09473
  Beta virt. eigenvalues --    0.09860   0.10393   0.10803   0.11355   0.11676
  Beta virt. eigenvalues --    0.12136   0.12466   0.12904   0.13337   0.13492
  Beta virt. eigenvalues --    0.14416   0.14572   0.15052   0.15684   0.16067
  Beta virt. eigenvalues --    0.16370   0.16597   0.16713   0.16997   0.17138
  Beta virt. eigenvalues --    0.17529   0.18167   0.18598   0.18685   0.19106
  Beta virt. eigenvalues --    0.19393   0.19859   0.20492   0.21001   0.21598
  Beta virt. eigenvalues --    0.21787   0.22369   0.23043   0.23759   0.24324
  Beta virt. eigenvalues --    0.24611   0.24999   0.25532   0.25638   0.26312
  Beta virt. eigenvalues --    0.27487   0.27874   0.28378   0.28764   0.29270
  Beta virt. eigenvalues --    0.30004   0.30231   0.30872   0.31146   0.31925
  Beta virt. eigenvalues --    0.32326   0.32936   0.33116   0.33385   0.33791
  Beta virt. eigenvalues --    0.34395   0.35276   0.35997   0.36599   0.37212
  Beta virt. eigenvalues --    0.37733   0.38668   0.38834   0.39400   0.39827
  Beta virt. eigenvalues --    0.41402   0.41889   0.42660   0.43158   0.43640
  Beta virt. eigenvalues --    0.44232   0.44637   0.45345   0.46266   0.46703
  Beta virt. eigenvalues --    0.47323   0.47889   0.48887   0.51428   0.52636
  Beta virt. eigenvalues --    0.54685   0.55656   0.56766   0.58509   0.59206
  Beta virt. eigenvalues --    0.61338   0.64497   0.67066   0.70233   0.74655
  Beta virt. eigenvalues --    0.75020   0.75909   0.78387   0.78689   0.79830
  Beta virt. eigenvalues --    0.80189   0.81197   0.81289   0.82891   0.84095
  Beta virt. eigenvalues --    0.85627   0.86186   0.87777   0.88010   0.88890
  Beta virt. eigenvalues --    0.90845   0.91621   0.94562   0.95351   0.96354
  Beta virt. eigenvalues --    0.97973   1.00343   1.01258   1.02362   1.04585
  Beta virt. eigenvalues --    1.05594   1.05773   1.07416   1.08463   1.09334
  Beta virt. eigenvalues --    1.10515   1.11043   1.11622   1.12070   1.13256
  Beta virt. eigenvalues --    1.14961   1.16641   1.17335   1.18305   1.20009
  Beta virt. eigenvalues --    1.20416   1.21494   1.22370   1.23142   1.24264
  Beta virt. eigenvalues --    1.26009   1.26170   1.29088   1.29161   1.31688
  Beta virt. eigenvalues --    1.31815   1.33503   1.34286   1.35976   1.37835
  Beta virt. eigenvalues --    1.38997   1.40512   1.42698   1.44268   1.46001
  Beta virt. eigenvalues --    1.46928   1.47920   1.47955   1.51010   1.53156
  Beta virt. eigenvalues --    1.54298   1.55066   1.58820   1.61243   1.64534
  Beta virt. eigenvalues --    1.65069   1.65816   1.67206   1.70230   1.70500
  Beta virt. eigenvalues --    1.71514   1.76028   1.77807   1.79676   1.80819
  Beta virt. eigenvalues --    1.82518   1.83590   1.86580   1.89641   1.90278
  Beta virt. eigenvalues --    1.93327   1.94145   1.94819   1.98263   1.98708
  Beta virt. eigenvalues --    1.99346   2.00913   2.02724   2.05926   2.06650
  Beta virt. eigenvalues --    2.08179   2.09877   2.13318   2.13986   2.14935
  Beta virt. eigenvalues --    2.15396   2.15880   2.16809   2.18140   2.18593
  Beta virt. eigenvalues --    2.19932   2.24195   2.25579   2.25911   2.27284
  Beta virt. eigenvalues --    2.27941   2.30890   2.32334   2.35664   2.38567
  Beta virt. eigenvalues --    2.40121   2.40872   2.41713   2.42700   2.43605
  Beta virt. eigenvalues --    2.44814   2.46479   2.46931   2.49035   2.49593
  Beta virt. eigenvalues --    2.51638   2.52544   2.55605   2.55939   2.56839
  Beta virt. eigenvalues --    2.59286   2.61327   2.62908   2.63327   2.63399
  Beta virt. eigenvalues --    2.64285   2.64864   2.66065   2.68925   2.70023
  Beta virt. eigenvalues --    2.71782   2.74050   2.74955   2.77229   2.78913
  Beta virt. eigenvalues --    2.81431   2.82375   2.83185   2.83984   2.85444
  Beta virt. eigenvalues --    2.86259   2.87498   2.88681   2.92738   2.96042
  Beta virt. eigenvalues --    2.98176   2.98882   2.99795   3.02803   3.03169
  Beta virt. eigenvalues --    3.03331   3.04436   3.05366   3.07007   3.11991
  Beta virt. eigenvalues --    3.13277   3.17036   3.18684   3.24045   3.25786
  Beta virt. eigenvalues --    3.37596   3.38406   3.41122   3.41384   3.49046
  Beta virt. eigenvalues --    3.50950   3.54004   3.54364   3.61055   3.61287
  Beta virt. eigenvalues --    3.62911   3.63287   3.66875   3.67723   3.69511
  Beta virt. eigenvalues --    3.71588   4.02729   4.14183   4.20388   4.46736
  Beta virt. eigenvalues --    4.50408   4.53132   4.59942   4.62800   4.65558
  Beta virt. eigenvalues --    4.68050   4.70578   4.72221   4.89005   4.91120
  Beta virt. eigenvalues --    4.96835   5.02289  40.62175
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.073300  -1.474432  -0.001391  -0.014765   0.038529  -0.014291
     2  C   -1.474432   8.363171  -0.344357  -0.040972  -0.155125  -0.028401
     3  C   -0.001391  -0.344357   5.651574   0.436977   0.473435   0.397694
     4  H   -0.014765  -0.040972   0.436977   0.522304  -0.023654  -0.032205
     5  H    0.038529  -0.155125   0.473435  -0.023654   0.511361  -0.030129
     6  H   -0.014291  -0.028401   0.397694  -0.032205  -0.030129   0.519228
     7  N    0.262040  -0.402521   0.021728  -0.023168   0.022528  -0.003355
     8  H   -0.030558   0.381182  -0.043700  -0.010696  -0.008626   0.009156
     9  H    0.019709  -0.074589   0.003411  -0.001877  -0.000573   0.003547
    10  H    0.033647  -0.083147  -0.006073  -0.005029   0.000961   0.003902
    11  O    0.283332  -0.099912  -0.025358   0.001634   0.007590  -0.006360
    12  H    0.008802  -0.011578   0.004195  -0.000143  -0.000288   0.000271
    13  O    0.552750  -0.175604  -0.023953  -0.000616  -0.000863   0.000336
    14  H    0.000632  -0.000596   0.000068  -0.000004   0.000003  -0.000002
    15  C   -0.015383   0.006493  -0.002983   0.000095  -0.000108   0.000038
    16  O   -0.022189   0.057945   0.003198   0.000513  -0.000151   0.000188
    17  H    0.004707  -0.003971  -0.000419   0.000001  -0.000020   0.000046
    18  H   -0.001217  -0.000536   0.000180  -0.000014   0.000017  -0.000011
    19  H    0.000211   0.000248  -0.000033   0.000007  -0.000001   0.000002
    20  C    0.021854  -0.003402  -0.024472  -0.000027   0.000216   0.000218
    21  H   -0.005157   0.009455  -0.000890   0.000102  -0.000031   0.000091
    22  N    0.034977  -0.006130  -0.004142   0.000414  -0.000288   0.000659
    23  C   -0.008543   0.011360   0.016283  -0.000286   0.000341  -0.000211
    24  H    0.000828  -0.002334  -0.001475   0.000036  -0.000024  -0.000005
    25  O    0.000829  -0.005841  -0.001532   0.000003  -0.000039  -0.000011
    26  H    0.000512  -0.000729   0.000662  -0.000045   0.000011   0.000011
    27  Cu  -0.324009   0.241524  -0.071563   0.012538  -0.013955   0.004542
    28  Cl  -0.018381   0.017285  -0.003182   0.000085   0.000248  -0.001460
               7          8          9         10         11         12
     1  C    0.262040  -0.030558   0.019709   0.033647   0.283332   0.008802
     2  C   -0.402521   0.381182  -0.074589  -0.083147  -0.099912  -0.011578
     3  C    0.021728  -0.043700   0.003411  -0.006073  -0.025358   0.004195
     4  H   -0.023168  -0.010696  -0.001877  -0.005029   0.001634  -0.000143
     5  H    0.022528  -0.008626  -0.000573   0.000961   0.007590  -0.000288
     6  H   -0.003355   0.009156   0.003547   0.003902  -0.006360   0.000271
     7  N    7.079185  -0.020730   0.356331   0.353540   0.005070   0.005613
     8  H   -0.020730   0.492470  -0.004071   0.006489  -0.004944   0.000076
     9  H    0.356331  -0.004071   0.329255  -0.016457   0.000201   0.000327
    10  H    0.353540   0.006489  -0.016457   0.324426   0.000542   0.000129
    11  O    0.005070  -0.004944   0.000201   0.000542   8.158942   0.236158
    12  H    0.005613   0.000076   0.000327   0.000129   0.236158   0.313783
    13  O    0.004513  -0.002396   0.004758   0.000048  -0.121669   0.003459
    14  H    0.000439  -0.000071   0.000072   0.000007  -0.000014   0.000010
    15  C   -0.010876   0.000507  -0.000337  -0.000793   0.000481  -0.000231
    16  O   -0.011976   0.004260  -0.007603   0.001756  -0.000963   0.000190
    17  H    0.000349   0.000312  -0.000078  -0.000089   0.000180   0.000170
    18  H    0.000816  -0.000191   0.000173   0.000016   0.000033  -0.000012
    19  H   -0.000331   0.000024  -0.000048  -0.000051   0.000029  -0.000001
    20  C   -0.010052   0.007617  -0.003721  -0.001196   0.004556   0.000501
    21  H   -0.001873   0.000595  -0.000378   0.000108  -0.000879  -0.000390
    22  N    0.009446   0.004327  -0.000837  -0.003077  -0.000066   0.000199
    23  C    0.018251  -0.015026   0.006703  -0.001609  -0.002391  -0.000652
    24  H   -0.001075  -0.000535  -0.000282   0.000109   0.000077  -0.000004
    25  O   -0.002253   0.001104  -0.000662   0.000221  -0.000027  -0.000058
    26  H    0.003636  -0.000141   0.000711   0.000161  -0.000004   0.000033
    27  Cu  -0.178609   0.013123  -0.010122  -0.024694   0.001233  -0.000753
    28  Cl  -0.034309  -0.001769  -0.002937   0.012220  -0.000800  -0.000638
              13         14         15         16         17         18
     1  C    0.552750   0.000632  -0.015383  -0.022189   0.004707  -0.001217
     2  C   -0.175604  -0.000596   0.006493   0.057945  -0.003971  -0.000536
     3  C   -0.023953   0.000068  -0.002983   0.003198  -0.000419   0.000180
     4  H   -0.000616  -0.000004   0.000095   0.000513   0.000001  -0.000014
     5  H   -0.000863   0.000003  -0.000108  -0.000151  -0.000020   0.000017
     6  H    0.000336  -0.000002   0.000038   0.000188   0.000046  -0.000011
     7  N    0.004513   0.000439  -0.010876  -0.011976   0.000349   0.000816
     8  H   -0.002396  -0.000071   0.000507   0.004260   0.000312  -0.000191
     9  H    0.004758   0.000072  -0.000337  -0.007603  -0.000078   0.000173
    10  H    0.000048   0.000007  -0.000793   0.001756  -0.000089   0.000016
    11  O   -0.121669  -0.000014   0.000481  -0.000963   0.000180   0.000033
    12  H    0.003459   0.000010  -0.000231   0.000190   0.000170  -0.000012
    13  O    8.053916   0.000442  -0.000173  -0.015300   0.000477  -0.000211
    14  H    0.000442   0.517683   0.439308  -0.000685  -0.001323  -0.034205
    15  C   -0.000173   0.439308   5.405646  -0.017640  -0.007103   0.370127
    16  O   -0.015300  -0.000685  -0.017640   8.105902   0.003036  -0.000010
    17  H    0.000477  -0.001323  -0.007103   0.003036   0.320911   0.003442
    18  H   -0.000211  -0.034205   0.370127  -0.000010   0.003442   0.520833
    19  H   -0.000032  -0.021596   0.458719  -0.001640  -0.001544  -0.031141
    20  C   -0.034952  -0.037615   0.111879   0.379111   0.021676  -0.003642
    21  H    0.000930  -0.007060   0.015458   0.008539  -0.017000   0.001635
    22  N   -0.021517  -0.016775   0.029614   0.004224   0.341127  -0.010548
    23  C    0.035908  -0.023565  -0.126003  -0.120646  -0.061165  -0.012304
    24  H   -0.000271  -0.000208   0.007166  -0.007447   0.000427  -0.000187
    25  O   -0.000080   0.000925  -0.035187  -0.114301  -0.000280  -0.006673
    26  H    0.000492  -0.012016  -0.062516  -0.000869   0.000163   0.010134
    27  Cu   0.161413   0.009797  -0.066038   0.168080  -0.008710   0.013453
    28  Cl  -0.015121   0.000762   0.005906  -0.003957   0.000179  -0.000123
              19         20         21         22         23         24
     1  C    0.000211   0.021854  -0.005157   0.034977  -0.008543   0.000828
     2  C    0.000248  -0.003402   0.009455  -0.006130   0.011360  -0.002334
     3  C   -0.000033  -0.024472  -0.000890  -0.004142   0.016283  -0.001475
     4  H    0.000007  -0.000027   0.000102   0.000414  -0.000286   0.000036
     5  H   -0.000001   0.000216  -0.000031  -0.000288   0.000341  -0.000024
     6  H    0.000002   0.000218   0.000091   0.000659  -0.000211  -0.000005
     7  N   -0.000331  -0.010052  -0.001873   0.009446   0.018251  -0.001075
     8  H    0.000024   0.007617   0.000595   0.004327  -0.015026  -0.000535
     9  H   -0.000048  -0.003721  -0.000378  -0.000837   0.006703  -0.000282
    10  H   -0.000051  -0.001196   0.000108  -0.003077  -0.001609   0.000109
    11  O    0.000029   0.004556  -0.000879  -0.000066  -0.002391   0.000077
    12  H   -0.000001   0.000501  -0.000390   0.000199  -0.000652  -0.000004
    13  O   -0.000032  -0.034952   0.000930  -0.021517   0.035908  -0.000271
    14  H   -0.021596  -0.037615  -0.007060  -0.016775  -0.023565  -0.000208
    15  C    0.458719   0.111879   0.015458   0.029614  -0.126003   0.007166
    16  O   -0.001640   0.379111   0.008539   0.004224  -0.120646  -0.007447
    17  H   -0.001544   0.021676  -0.017000   0.341127  -0.061165   0.000427
    18  H   -0.031141  -0.003642   0.001635  -0.010548  -0.012304  -0.000187
    19  H    0.509792   0.038587   0.002318   0.019708  -0.131941  -0.000322
    20  C    0.038587   6.181518   0.069012   0.294478  -1.591905   0.003254
    21  H    0.002318   0.069012   0.341815   0.372217  -0.135259   0.000302
    22  N    0.019708   0.294478   0.372217   7.148274  -0.323836   0.004733
    23  C   -0.131941  -1.591905  -0.135259  -0.323836   8.093599  -0.006642
    24  H   -0.000322   0.003254   0.000302   0.004733  -0.006642   0.311017
    25  O    0.006550   0.364563   0.001652   0.008771  -0.129491   0.238365
    26  H   -0.008774  -0.012339   0.004584  -0.035588   0.376659  -0.000842
    27  Cu  -0.016326  -0.611247  -0.061533  -0.298972   0.394355   0.002001
    28  Cl  -0.000029  -0.037362  -0.008249  -0.009783   0.035597  -0.000245
              25         26         27         28
     1  C    0.000829   0.000512  -0.324009  -0.018381
     2  C   -0.005841  -0.000729   0.241524   0.017285
     3  C   -0.001532   0.000662  -0.071563  -0.003182
     4  H    0.000003  -0.000045   0.012538   0.000085
     5  H   -0.000039   0.000011  -0.013955   0.000248
     6  H   -0.000011   0.000011   0.004542  -0.001460
     7  N   -0.002253   0.003636  -0.178609  -0.034309
     8  H    0.001104  -0.000141   0.013123  -0.001769
     9  H   -0.000662   0.000711  -0.010122  -0.002937
    10  H    0.000221   0.000161  -0.024694   0.012220
    11  O   -0.000027  -0.000004   0.001233  -0.000800
    12  H   -0.000058   0.000033  -0.000753  -0.000638
    13  O   -0.000080   0.000492   0.161413  -0.015121
    14  H    0.000925  -0.012016   0.009797   0.000762
    15  C   -0.035187  -0.062516  -0.066038   0.005906
    16  O   -0.114301  -0.000869   0.168080  -0.003957
    17  H   -0.000280   0.000163  -0.008710   0.000179
    18  H   -0.006673   0.010134   0.013453  -0.000123
    19  H    0.006550  -0.008774  -0.016326  -0.000029
    20  C    0.364563  -0.012339  -0.611247  -0.037362
    21  H    0.001652   0.004584  -0.061533  -0.008249
    22  N    0.008771  -0.035588  -0.298972  -0.009783
    23  C   -0.129491   0.376659   0.394355   0.035597
    24  H    0.238365  -0.000842   0.002001  -0.000245
    25  O    8.089199  -0.000132   0.010803  -0.000248
    26  H   -0.000132   0.485974   0.022787  -0.002030
    27  Cu   0.010803   0.022787  29.381989   0.126848
    28  Cl  -0.000248  -0.002030   0.126848  17.474128
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.076897   0.084537  -0.013660   0.000124  -0.003713   0.001581
     2  C    0.084537  -0.101794   0.022293   0.000043   0.003838  -0.001363
     3  C   -0.013660   0.022293  -0.005092   0.000057  -0.000485  -0.000115
     4  H    0.000124   0.000043   0.000057  -0.000136   0.000071   0.000006
     5  H   -0.003713   0.003838  -0.000485   0.000071   0.000300   0.000257
     6  H    0.001581  -0.001363  -0.000115   0.000006   0.000257  -0.000273
     7  N   -0.014902   0.013666  -0.006568  -0.000050  -0.000356   0.000340
     8  H    0.005092  -0.006046   0.001455  -0.000011   0.000346  -0.000070
     9  H   -0.001218   0.001475  -0.000455   0.000092  -0.000044  -0.000002
    10  H   -0.001249   0.001725  -0.000173   0.000048  -0.000035   0.000043
    11  O   -0.000737   0.001314  -0.000363  -0.000004  -0.000079   0.000000
    12  H   -0.001569   0.001588  -0.000244  -0.000002  -0.000084   0.000028
    13  O    0.010443  -0.009435   0.001804   0.000067   0.000160  -0.000140
    14  H    0.000097  -0.000073   0.000004   0.000000   0.000000   0.000000
    15  C   -0.001120   0.000894  -0.000025   0.000002  -0.000010   0.000007
    16  O    0.002079  -0.002983   0.001097   0.000009  -0.000001   0.000005
    17  H    0.000067  -0.000046   0.000014   0.000000   0.000001  -0.000002
    18  H    0.000509  -0.000395   0.000028   0.000000   0.000003  -0.000002
    19  H   -0.000299   0.000215  -0.000012   0.000000  -0.000001   0.000001
    20  C   -0.019545   0.017201  -0.001218   0.000024  -0.000172   0.000121
    21  H   -0.001511   0.001217  -0.000128  -0.000002  -0.000006   0.000005
    22  N   -0.006120   0.006556  -0.000989  -0.000004  -0.000031   0.000032
    23  C    0.017882  -0.015728   0.000848  -0.000027   0.000141  -0.000115
    24  H   -0.000383   0.000344  -0.000022   0.000000  -0.000005   0.000002
    25  O   -0.000165   0.000148   0.000039   0.000001  -0.000003   0.000002
    26  H    0.000547  -0.000482   0.000029   0.000000   0.000004  -0.000004
    27  Cu   0.025184  -0.025069   0.002754  -0.000349   0.000590  -0.000292
    28  Cl  -0.001720  -0.000224   0.000855   0.000061  -0.000036   0.000039
               7          8          9         10         11         12
     1  C   -0.014902   0.005092  -0.001218  -0.001249  -0.000737  -0.001569
     2  C    0.013666  -0.006046   0.001475   0.001725   0.001314   0.001588
     3  C   -0.006568   0.001455  -0.000455  -0.000173  -0.000363  -0.000244
     4  H   -0.000050  -0.000011   0.000092   0.000048  -0.000004  -0.000002
     5  H   -0.000356   0.000346  -0.000044  -0.000035  -0.000079  -0.000084
     6  H    0.000340  -0.000070  -0.000002   0.000043   0.000000   0.000028
     7  N    0.153713   0.001151  -0.004384  -0.004480  -0.000306  -0.000175
     8  H    0.001151  -0.000580   0.000268  -0.000003   0.000049   0.000082
     9  H   -0.004384   0.000268  -0.002273   0.000368  -0.000005  -0.000004
    10  H   -0.004480  -0.000003   0.000368  -0.002713   0.000062  -0.000001
    11  O   -0.000306   0.000049  -0.000005   0.000062  -0.000394   0.000056
    12  H   -0.000175   0.000082  -0.000004  -0.000001   0.000056  -0.000097
    13  O   -0.007087  -0.000406  -0.000017   0.000275   0.000583   0.000191
    14  H    0.000019  -0.000006  -0.000002  -0.000001   0.000001   0.000003
    15  C   -0.000602   0.000074   0.000015   0.000012  -0.000003  -0.000037
    16  O   -0.019879  -0.000399   0.001119   0.000045   0.000291   0.000010
    17  H   -0.000253  -0.000001   0.000007   0.000010   0.000004   0.000003
    18  H    0.000058  -0.000028   0.000001   0.000003   0.000004   0.000018
    19  H   -0.000065   0.000024   0.000002   0.000001  -0.000002  -0.000008
    20  C   -0.004345   0.001417  -0.000533   0.000117  -0.000110  -0.000262
    21  H   -0.000591   0.000059   0.000021  -0.000032   0.000037  -0.000039
    22  N    0.009090   0.000425  -0.000509  -0.000122  -0.000169  -0.000124
    23  C    0.004734  -0.001128   0.000400   0.000007   0.000054   0.000253
    24  H   -0.000057   0.000049  -0.000016   0.000002  -0.000002  -0.000004
    25  O   -0.000374   0.000002   0.000034  -0.000003   0.000004  -0.000002
    26  H    0.000127  -0.000037  -0.000011   0.000006   0.000002   0.000008
    27  Cu  -0.018816  -0.001643   0.002195   0.002968  -0.000328   0.000393
    28  Cl  -0.018043  -0.000049   0.000399   0.000264   0.000115  -0.000005
              13         14         15         16         17         18
     1  C    0.010443   0.000097  -0.001120   0.002079   0.000067   0.000509
     2  C   -0.009435  -0.000073   0.000894  -0.002983  -0.000046  -0.000395
     3  C    0.001804   0.000004  -0.000025   0.001097   0.000014   0.000028
     4  H    0.000067   0.000000   0.000002   0.000009   0.000000   0.000000
     5  H    0.000160   0.000000  -0.000010  -0.000001   0.000001   0.000003
     6  H   -0.000140   0.000000   0.000007   0.000005  -0.000002  -0.000002
     7  N   -0.007087   0.000019  -0.000602  -0.019879  -0.000253   0.000058
     8  H   -0.000406  -0.000006   0.000074  -0.000399  -0.000001  -0.000028
     9  H   -0.000017  -0.000002   0.000015   0.001119   0.000007   0.000001
    10  H    0.000275  -0.000001   0.000012   0.000045   0.000010   0.000003
    11  O    0.000583   0.000001  -0.000003   0.000291   0.000004   0.000004
    12  H    0.000191   0.000003  -0.000037   0.000010   0.000003   0.000018
    13  O    0.005242  -0.000022   0.000207   0.004436   0.000075  -0.000091
    14  H   -0.000022   0.000112   0.000038  -0.000083  -0.000039  -0.000089
    15  C    0.000207   0.000038   0.002461   0.001588  -0.000146   0.000057
    16  O    0.004436  -0.000083   0.001588   0.070301   0.000381  -0.000010
    17  H    0.000075  -0.000039  -0.000146   0.000381  -0.002578  -0.000003
    18  H   -0.000091  -0.000089   0.000057  -0.000010  -0.000003  -0.000322
    19  H    0.000048   0.000076   0.000772   0.000242   0.000044   0.000335
    20  C    0.002727   0.000994  -0.004513   0.006411   0.000166   0.001900
    21  H    0.000744   0.000086  -0.000136  -0.000080   0.000351   0.000219
    22  N   -0.003849  -0.000163  -0.002412  -0.018956  -0.003103   0.000628
    23  C   -0.002749  -0.000332   0.001960  -0.008841   0.000119  -0.001890
    24  H    0.000035   0.000012  -0.000109   0.000198   0.000006   0.000030
    25  O    0.000086  -0.000011   0.000392   0.000933   0.000023  -0.000001
    26  H   -0.000094  -0.000122  -0.000007  -0.000134   0.000112  -0.000137
    27  Cu  -0.005949  -0.000369   0.002307  -0.021668   0.001127  -0.000790
    28  Cl   0.002561  -0.000029   0.000528   0.004911   0.000391   0.000019
              19         20         21         22         23         24
     1  C   -0.000299  -0.019545  -0.001511  -0.006120   0.017882  -0.000383
     2  C    0.000215   0.017201   0.001217   0.006556  -0.015728   0.000344
     3  C   -0.000012  -0.001218  -0.000128  -0.000989   0.000848  -0.000022
     4  H    0.000000   0.000024  -0.000002  -0.000004  -0.000027   0.000000
     5  H   -0.000001  -0.000172  -0.000006  -0.000031   0.000141  -0.000005
     6  H    0.000001   0.000121   0.000005   0.000032  -0.000115   0.000002
     7  N   -0.000065  -0.004345  -0.000591   0.009090   0.004734  -0.000057
     8  H    0.000024   0.001417   0.000059   0.000425  -0.001128   0.000049
     9  H    0.000002  -0.000533   0.000021  -0.000509   0.000400  -0.000016
    10  H    0.000001   0.000117  -0.000032  -0.000122   0.000007   0.000002
    11  O   -0.000002  -0.000110   0.000037  -0.000169   0.000054  -0.000002
    12  H   -0.000008  -0.000262  -0.000039  -0.000124   0.000253  -0.000004
    13  O    0.000048   0.002727   0.000744  -0.003849  -0.002749   0.000035
    14  H    0.000076   0.000994   0.000086  -0.000163  -0.000332   0.000012
    15  C    0.000772  -0.004513  -0.000136  -0.002412   0.001960  -0.000109
    16  O    0.000242   0.006411  -0.000080  -0.018956  -0.008841   0.000198
    17  H    0.000044   0.000166   0.000351  -0.003103   0.000119   0.000006
    18  H    0.000335   0.001900   0.000219   0.000628  -0.001890   0.000030
    19  H    0.000499  -0.003791  -0.000128  -0.000369   0.002218  -0.000090
    20  C   -0.003791  -0.060718  -0.002544  -0.023263   0.061244  -0.001017
    21  H   -0.000128  -0.002544  -0.002967  -0.004744   0.002973  -0.000023
    22  N   -0.000369  -0.023263  -0.004744   0.135278   0.018091  -0.000234
    23  C    0.002218   0.061244   0.002973   0.018091  -0.057430   0.000939
    24  H   -0.000090  -0.001017  -0.000023  -0.000234   0.000939  -0.000166
    25  O    0.000004  -0.000994  -0.000023  -0.000356  -0.000495   0.000247
    26  H    0.000348   0.003761   0.000187   0.001077  -0.003505   0.000072
    27  Cu   0.000707   0.026101   0.004213  -0.016719  -0.024424   0.000242
    28  Cl   0.000046  -0.001937  -0.000026  -0.013088   0.002073  -0.000030
              25         26         27         28
     1  C   -0.000165   0.000547   0.025184  -0.001720
     2  C    0.000148  -0.000482  -0.025069  -0.000224
     3  C    0.000039   0.000029   0.002754   0.000855
     4  H    0.000001   0.000000  -0.000349   0.000061
     5  H   -0.000003   0.000004   0.000590  -0.000036
     6  H    0.000002  -0.000004  -0.000292   0.000039
     7  N   -0.000374   0.000127  -0.018816  -0.018043
     8  H    0.000002  -0.000037  -0.001643  -0.000049
     9  H    0.000034  -0.000011   0.002195   0.000399
    10  H   -0.000003   0.000006   0.002968   0.000264
    11  O    0.000004   0.000002  -0.000328   0.000115
    12  H   -0.000002   0.000008   0.000393  -0.000005
    13  O    0.000086  -0.000094  -0.005949   0.002561
    14  H   -0.000011  -0.000122  -0.000369  -0.000029
    15  C    0.000392  -0.000007   0.002307   0.000528
    16  O    0.000933  -0.000134  -0.021668   0.004911
    17  H    0.000023   0.000112   0.001127   0.000391
    18  H   -0.000001  -0.000137  -0.000790   0.000019
    19  H    0.000004   0.000348   0.000707   0.000046
    20  C   -0.000994   0.003761   0.026101  -0.001937
    21  H   -0.000023   0.000187   0.004213  -0.000026
    22  N   -0.000356   0.001077  -0.016719  -0.013088
    23  C   -0.000495  -0.003505  -0.024424   0.002073
    24  H    0.000247   0.000072   0.000242  -0.000030
    25  O    0.002281  -0.000076  -0.000955   0.000054
    26  H   -0.000076  -0.000679  -0.001188   0.000032
    27  Cu  -0.000955  -0.001188   0.798581   0.006984
    28  Cl   0.000054   0.000032   0.006984   0.096170
 Mulliken charges and spin densities:
               1          2
     1  C    0.593657   0.003338
     2  C   -0.174487  -0.006583
     3  C   -0.453882   0.001728
     4  H    0.178792   0.000022
     5  H    0.178635   0.000648
     6  H    0.176509   0.000089
     7  N   -0.442358   0.081564
     8  H    0.222209   0.000087
     9  H    0.399373  -0.003076
    10  H    0.403933  -0.002855
    11  O   -0.436668   0.000074
    12  H    0.440830  -0.000025
    13  O   -0.406683  -0.000155
    14  H    0.185585   0.000100
    15  C   -0.506067   0.002193
    16  O   -0.411564   0.021021
    17  H    0.404499  -0.003269
    18  H    0.180166   0.000053
    19  H    0.177613   0.000816
    20  C    0.872892  -0.002779
    21  H    0.409888  -0.002867
    22  N   -0.541611   0.075851
    23  C   -0.297579  -0.002728
    24  H    0.453583   0.000020
    25  O   -0.426168   0.000792
    26  H    0.229494  -0.000164
    27  Cu   0.122043   0.755790
    28  Cl  -0.532634   0.080314
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.593657   0.003338
     2  C    0.047722  -0.006495
     3  C    0.080054   0.002488
     7  N    0.360949   0.075633
    11  O    0.004162   0.000050
    13  O   -0.406683  -0.000155
    15  C    0.037297   0.003161
    16  O   -0.411564   0.021021
    20  C    0.872892  -0.002779
    22  N    0.272776   0.069714
    23  C   -0.068086  -0.002892
    25  O    0.027415   0.000812
    27  Cu   0.122043   0.755790
    28  Cl  -0.532634   0.080314
 APT charges:
               1
     1  C    1.551843
     2  C    0.299239
     3  C    0.034659
     4  H    0.008748
     5  H    0.022190
     6  H    0.002057
     7  N   -0.691285
     8  H    0.029616
     9  H    0.249277
    10  H    0.255664
    11  O   -0.961871
    12  H    0.421857
    13  O   -1.181656
    14  H    0.014691
    15  C    0.034699
    16  O   -1.219647
    17  H    0.265315
    18  H    0.005728
    19  H    0.025491
    20  C    1.595765
    21  H    0.250170
    22  N   -0.686491
    23  C    0.288136
    24  H    0.435193
    25  O   -0.969240
    26  H    0.032060
    27  Cu   1.809316
    28  Cl  -0.921523
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.551843
     2  C    0.328855
     3  C    0.067654
     7  N   -0.186344
    11  O   -0.540013
    13  O   -1.181656
    15  C    0.080609
    16  O   -1.219647
    20  C    1.595765
    22  N   -0.171006
    23  C    0.320195
    25  O   -0.534047
    27  Cu   1.809316
    28  Cl  -0.921523
 Electronic spatial extent (au):  <R**2>=           3930.2149
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6398    Y=             -9.5362    Z=             -1.6352  Tot=             10.0290
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -53.5840   YY=           -105.0476   ZZ=            -77.1650
   XY=             -5.0582   XZ=             -4.7914   YZ=              0.2688
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.0149   YY=            -26.4487   ZZ=              1.4338
   XY=             -5.0582   XZ=             -4.7914   YZ=              0.2688
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -20.3147  YYY=           -102.7546  ZZZ=             -1.0940  XYY=            -19.7350
  XXY=             -2.0075  XXZ=             -1.8206  XZZ=              5.7080  YZZ=            -27.6887
  YYZ=             -7.1363  XYZ=            -21.3948
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2601.7460 YYYY=          -1596.7694 ZZZZ=           -451.8281 XXXY=            -29.8707
 XXXZ=            -45.2345 YYYX=             -6.9629 YYYZ=             26.9271 ZZZX=             55.5629
 ZZZY=            -26.9239 XXYY=           -680.3182 XXZZ=           -489.6040 YYZZ=           -256.9351
 XXYZ=              3.9386 YYXZ=             48.2661 ZZXY=            -16.5068
 N-N= 1.569459331964D+03 E-N=-9.645826298335D+03  KE= 2.739203281287D+03
  Exact polarizability: 167.545  -0.592 160.689  -7.690   3.389 137.513
 Approx polarizability: 141.463  -1.536 140.044  -4.226   3.228 125.355
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00034       0.37709       0.13455       0.12578
     2  C(13)             -0.00167      -1.87777      -0.67004      -0.62636
     3  C(13)              0.00204       2.29148       0.81766       0.76435
     4  H(1)               0.00005       0.23683       0.08451       0.07900
     5  H(1)               0.00042       1.88952       0.67423       0.63027
     6  H(1)              -0.00004      -0.19588      -0.06990      -0.06534
     7  N(14)              0.07009      22.64628       8.08075       7.55399
     8  H(1)               0.00003       0.15277       0.05451       0.05096
     9  H(1)              -0.00123      -5.50520      -1.96439      -1.83634
    10  H(1)              -0.00155      -6.90890      -2.46527      -2.30456
    11  O(17)             -0.00035       0.21017       0.07499       0.07011
    12  H(1)               0.00001       0.05987       0.02136       0.01997
    13  O(17)              0.00427      -2.59045      -0.92434      -0.86408
    14  H(1)               0.00013       0.56544       0.20176       0.18861
    15  C(13)              0.00138       1.55030       0.55318       0.51712
    16  O(17)              0.05351     -32.43615     -11.57403     -10.81954
    17  H(1)              -0.00155      -6.93790      -2.47561      -2.31423
    18  H(1)              -0.00004      -0.16498      -0.05887      -0.05503
    19  H(1)               0.00045       2.02178       0.72142       0.67439
    20  C(13)             -0.00229      -2.57506      -0.91884      -0.85895
    21  H(1)              -0.00123      -5.49280      -1.95997      -1.83220
    22  N(14)              0.06910      22.32623       7.96655       7.44723
    23  C(13)             -0.00211      -2.36873      -0.84522      -0.79012
    24  H(1)               0.00002       0.07475       0.02667       0.02493
    25  O(17)             -0.00034       0.20694       0.07384       0.06903
    26  H(1)              -0.00004      -0.15819      -0.05645      -0.05277
    27  Cu(63)             0.02428      28.80399      10.27798       9.60798
    28  Cl(35)             0.05050      22.14334       7.90129       7.38622
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000539     -0.000517     -0.000021
     2   Atom        0.004783      0.000793     -0.005576
     3   Atom        0.005808     -0.002597     -0.003211
     4   Atom        0.002202     -0.001286     -0.000916
     5   Atom        0.001332     -0.000014     -0.001318
     6   Atom        0.003320     -0.001552     -0.001768
     7   Atom        0.105189     -0.070503     -0.034685
     8   Atom        0.000071      0.003614     -0.003685
     9   Atom       -0.000130     -0.012969      0.013099
    10   Atom        0.015464     -0.004081     -0.011384
    11   Atom       -0.000293      0.001100     -0.000807
    12   Atom       -0.000325      0.000284      0.000041
    13   Atom       -0.003116     -0.002444      0.005560
    14   Atom        0.002438     -0.001510     -0.000928
    15   Atom        0.002763     -0.000141     -0.002622
    16   Atom       -0.040629      0.059433     -0.018804
    17   Atom        0.007493      0.001903     -0.009395
    18   Atom        0.000865     -0.000074     -0.000791
    19   Atom        0.001637     -0.000577     -0.001060
    20   Atom        0.008097     -0.000667     -0.007431
    21   Atom       -0.000058     -0.012326      0.012384
    22   Atom        0.094475     -0.076150     -0.018325
    23   Atom        0.007543     -0.001582     -0.005961
    24   Atom       -0.000497      0.001577     -0.001081
    25   Atom        0.010344     -0.002149     -0.008196
    26   Atom        0.006671     -0.003883     -0.002787
    27   Atom        1.884237      0.172426     -2.056663
    28   Atom       -0.220508      0.449446     -0.228939
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.007164      0.003384     -0.003701
     2   Atom       -0.009059     -0.000033     -0.001163
     3   Atom       -0.002980      0.000181      0.000002
     4   Atom       -0.001382     -0.001683      0.000430
     5   Atom       -0.001573     -0.000028     -0.000101
     6   Atom       -0.000741      0.000442      0.000093
     7   Atom       -0.035224     -0.089874      0.018530
     8   Atom       -0.005007     -0.001867      0.002180
     9   Atom       -0.002915     -0.010322      0.003515
    10   Atom        0.009750     -0.007015      0.001162
    11   Atom       -0.003037      0.000836     -0.000832
    12   Atom       -0.001453      0.001293     -0.001706
    13   Atom       -0.014786      0.018221     -0.019056
    14   Atom        0.000741     -0.001879     -0.000155
    15   Atom        0.003790     -0.002264     -0.001292
    16   Atom        0.073285      0.049799      0.079817
    17   Atom       -0.011389     -0.010165      0.004608
    18   Atom        0.002115     -0.001726     -0.001482
    19   Atom        0.001525     -0.000261     -0.000077
    20   Atom        0.006834     -0.002165      0.007640
    21   Atom        0.001023     -0.010506     -0.006370
    22   Atom        0.009389     -0.102439     -0.006084
    23   Atom        0.006397     -0.000042      0.002537
    24   Atom        0.002204      0.001020      0.002175
    25   Atom        0.009369     -0.000459      0.003568
    26   Atom        0.000773      0.002351      0.000306
    27   Atom        0.281955     -2.675498      1.299973
    28   Atom        0.085969      0.004318      0.028518
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0072    -0.967    -0.345    -0.322  0.6595  0.7480  0.0747
     1 C(13)  Bbb    -0.0025    -0.342    -0.122    -0.114 -0.3867  0.2523  0.8870
              Bcc     0.0098     1.309     0.467     0.437  0.6446 -0.6139  0.4557
 
              Baa    -0.0071    -0.949    -0.339    -0.317  0.5146  0.6715  0.5332
     2 C(13)  Bbb    -0.0050    -0.674    -0.240    -0.225 -0.3614 -0.3941  0.8450
              Bcc     0.0121     1.623     0.579     0.541  0.7776 -0.6275  0.0399
 
              Baa    -0.0036    -0.477    -0.170    -0.159  0.3020  0.9391 -0.1639
     3 C(13)  Bbb    -0.0032    -0.430    -0.153    -0.143  0.0336  0.1614  0.9863
              Bcc     0.0068     0.907     0.324     0.303  0.9527 -0.3034  0.0172
 
              Baa    -0.0018    -0.985    -0.352    -0.329  0.4538  0.7569  0.4704
     4 H(1)   Bbb    -0.0015    -0.818    -0.292    -0.273  0.1442 -0.5833  0.7994
              Bcc     0.0034     1.804     0.644     0.602  0.8794 -0.2949 -0.3738
 
              Baa    -0.0014    -0.721    -0.257    -0.241  0.1666  0.2674  0.9491
     5 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.181  0.5253  0.7905 -0.3149
              Bcc     0.0024     1.265     0.451     0.422  0.8344 -0.5510  0.0087
 
              Baa    -0.0019    -1.016    -0.362    -0.339 -0.1459 -0.5289  0.8361
     6 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.0779  0.8363  0.5426
              Bcc     0.0035     1.849     0.660     0.617  0.9862 -0.1442  0.0808
 
              Baa    -0.0793    -3.060    -1.092    -1.021  0.2915 -0.5205  0.8026
     7 N(14)  Bbb    -0.0768    -2.961    -1.056    -0.988  0.3644  0.8362  0.4099
              Bcc     0.1561     6.021     2.148     2.008  0.8845 -0.1729 -0.4334
 
              Baa    -0.0045    -2.379    -0.849    -0.794  0.3396 -0.0431  0.9396
     8 H(1)   Bbb    -0.0034    -1.815    -0.648    -0.605  0.7520  0.6124 -0.2437
              Bcc     0.0079     4.194     1.497     1.399 -0.5649  0.7893  0.2404
 
              Baa    -0.0137    -7.301    -2.605    -2.436  0.1604  0.9847 -0.0674
     9 H(1)   Bbb    -0.0057    -3.031    -1.082    -1.011  0.8628 -0.1067  0.4942
              Bcc     0.0194    10.333     3.687     3.447 -0.4794  0.1374  0.8667
 
              Baa    -0.0146    -7.800    -2.783    -2.602  0.3288 -0.3986  0.8561
    10 H(1)   Bbb    -0.0060    -3.219    -1.149    -1.074 -0.2269  0.8466  0.4814
              Bcc     0.0207    11.019     3.932     3.676  0.9167  0.3525 -0.1880
 
              Baa    -0.0027     0.197     0.070     0.066  0.7889  0.6094 -0.0795
    11 O(17)  Bbb    -0.0011     0.079     0.028     0.026 -0.0898  0.2422  0.9661
              Bcc     0.0038    -0.276    -0.099    -0.092 -0.6079  0.7550 -0.2458
 
              Baa    -0.0016    -0.833    -0.297    -0.278  0.3028  0.7645  0.5691
    12 H(1)   Bbb    -0.0014    -0.771    -0.275    -0.257  0.8089  0.1097 -0.5777
              Bcc     0.0030     1.605     0.573     0.535 -0.5040  0.6353 -0.5851
 
              Baa    -0.0179     1.296     0.463     0.432 -0.0067  0.7738  0.6334
    13 O(17)  Bbb    -0.0174     1.261     0.450     0.421  0.8536  0.3343 -0.3994
              Bcc     0.0353    -2.558    -0.913    -0.853  0.5208 -0.5380  0.6628
 
              Baa    -0.0019    -0.998    -0.356    -0.333  0.4134 -0.5347  0.7370
    14 H(1)   Bbb    -0.0015    -0.811    -0.289    -0.271  0.1033  0.8317  0.5455
              Bcc     0.0034     1.809     0.645     0.603  0.9047  0.1494 -0.3991
 
              Baa    -0.0035    -0.464    -0.165    -0.155  0.3844 -0.0812  0.9196
    15 C(13)  Bbb    -0.0027    -0.360    -0.129    -0.120 -0.4711  0.8394  0.2711
              Bcc     0.0061     0.824     0.294     0.275  0.7939  0.5375 -0.2844
 
              Baa    -0.0824     5.963     2.128     1.989  0.8850 -0.2292 -0.4053
    16 O(17)  Bbb    -0.0679     4.910     1.752     1.638  0.1992 -0.6003  0.7745
              Bcc     0.1503   -10.874    -3.880    -3.627  0.4208  0.7662  0.4856
 
              Baa    -0.0142    -7.581    -2.705    -2.529  0.4506  0.0638  0.8905
    17 H(1)   Bbb    -0.0062    -3.305    -1.179    -1.103  0.4703  0.8308 -0.2975
              Bcc     0.0204    10.886     3.885     3.631  0.7588 -0.5529 -0.3443
 
              Baa    -0.0020    -1.048    -0.374    -0.349  0.1219  0.5245  0.8426
    18 H(1)   Bbb    -0.0017    -0.932    -0.333    -0.311  0.7113 -0.6382  0.2944
              Bcc     0.0037     1.980     0.707     0.660  0.6922  0.5635 -0.4509
 
              Baa    -0.0014    -0.727    -0.260    -0.243 -0.4582  0.8715 -0.1748
    19 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191 -0.0124  0.1904  0.9816
              Bcc     0.0024     1.299     0.464     0.433  0.8887  0.4520 -0.0764
 
              Baa    -0.0139    -1.862    -0.665    -0.621  0.2565 -0.5799  0.7733
    20 C(13)  Bbb     0.0018     0.248     0.088     0.083 -0.4678  0.6256  0.6243
              Bcc     0.0120     1.614     0.576     0.539  0.8458  0.5219  0.1108
 
              Baa    -0.0141    -7.517    -2.682    -2.507  0.1446  0.9474  0.2854
    21 H(1)   Bbb    -0.0054    -2.901    -1.035    -0.968  0.8697 -0.2593  0.4200
              Bcc     0.0195    10.418     3.717     3.475 -0.4720 -0.1874  0.8615
 
              Baa    -0.0790    -3.045    -1.087    -1.016  0.4904  0.1986  0.8485
    22 N(14)  Bbb    -0.0766    -2.954    -1.054    -0.985 -0.1418  0.9789 -0.1471
              Bcc     0.1556     5.999     2.141     2.001  0.8599  0.0482 -0.5083
 
              Baa    -0.0078    -1.047    -0.373    -0.349  0.2386 -0.5671  0.7883
    23 C(13)  Bbb    -0.0031    -0.418    -0.149    -0.139 -0.4054  0.6795  0.6115
              Bcc     0.0109     1.465     0.523     0.489  0.8824  0.4655  0.0678
 
              Baa    -0.0024    -1.254    -0.447    -0.418  0.2535 -0.5736  0.7789
    24 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308  0.8466 -0.2580 -0.4655
              Bcc     0.0041     2.177     0.777     0.726  0.4680  0.7775  0.4202
 
              Baa    -0.0111     0.804     0.287     0.268  0.2730 -0.5881  0.7613
    25 O(17)  Bbb    -0.0043     0.312     0.111     0.104 -0.3966  0.6522  0.6460
              Bcc     0.0154    -1.116    -0.398    -0.372  0.8764  0.4784  0.0552
 
              Baa    -0.0040    -2.117    -0.755    -0.706 -0.0269  0.9793 -0.2004
    26 H(1)   Bbb    -0.0033    -1.769    -0.631    -0.590 -0.2388  0.1884  0.9526
              Bcc     0.0073     3.886     1.387     1.296  0.9707  0.0734  0.2288
 
              Baa    -3.8252  -541.584  -193.251  -180.653  0.4162 -0.3076  0.8557
    27 Cu(63) Bbb     0.5494    77.786    27.756    25.947  0.2436  0.9444  0.2210
              Bcc     3.2758   463.798   165.495   154.706  0.8761 -0.1164 -0.4679
 
              Baa    -0.2317   -12.126    -4.327    -4.045  0.9037 -0.0966 -0.4171
    28 Cl(35) Bbb    -0.2298   -12.028    -4.292    -4.012  0.4094 -0.0899  0.9079
              Bcc     0.4615    24.154     8.619     8.057  0.1252  0.9913  0.0417
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 28 17:58:36 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed Jul 28 17:58:45 2021, MaxMem=  4294967296 cpu:       144.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 17:58:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 18:02:21 2021, MaxMem=  4294967296 cpu:      3438.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03857024D+00-3.75181596D+00-6.43320425D-01
 Polarizability= 1.67545144D+02-5.92149801D-01 1.60688792D+02
                -7.68973025D+00 3.38885477D+00 1.37512846D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002670   -0.000001067   -0.000002971
      2        6          -0.000001148   -0.000000565    0.000000619
      3        6           0.000000446   -0.000001355   -0.000000926
      4        1           0.000000297    0.000003729    0.000000226
      5        1          -0.000001702   -0.000002292   -0.000004942
      6        1          -0.000000118   -0.000003954    0.000002598
      7        7          -0.000000123    0.000002015    0.000006046
      8        1          -0.000000340    0.000005320   -0.000002006
      9        1          -0.000000127    0.000006827    0.000002418
     10        1           0.000000263    0.000000132    0.000004194
     11        8          -0.000000081   -0.000011652   -0.000005217
     12        1          -0.000002324   -0.000013123   -0.000006936
     13        8          -0.000006739   -0.000002982   -0.000005327
     14        1           0.000003580   -0.000002133    0.000000397
     15        6          -0.000004029   -0.000000981   -0.000005679
     16        8           0.000021770    0.000010487   -0.000005238
     17        1           0.000000678    0.000003970    0.000000424
     18        1          -0.000010292    0.000001215   -0.000003651
     19        1          -0.000000199    0.000003595   -0.000005618
     20        6          -0.000007092    0.000004213    0.000004170
     21        1           0.000012846   -0.000018011   -0.000002957
     22        7          -0.000008849   -0.000007091    0.000015101
     23        6           0.000008445    0.000002043    0.000012569
     24        1          -0.000002336    0.000012492   -0.000008111
     25        8          -0.000006579    0.000002563   -0.000012797
     26        1           0.000009924    0.000005190    0.000014351
     27       29          -0.000007989    0.000000462   -0.000004797
     28       17           0.000004489    0.000000953    0.000014058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021770 RMS     0.000006741
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 18:02:21 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000037266 RMS     0.000006577
 Search for a local minimum.
 Step number   1 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65767D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00192   0.00227   0.00286   0.00299   0.00313
     Eigenvalues ---    0.00382   0.00457   0.01220   0.01538   0.01958
     Eigenvalues ---    0.02061   0.02549   0.02838   0.03051   0.03426
     Eigenvalues ---    0.03888   0.03922   0.04103   0.04266   0.04392
     Eigenvalues ---    0.04731   0.04768   0.04793   0.04828   0.04911
     Eigenvalues ---    0.04979   0.05503   0.05741   0.05837   0.06051
     Eigenvalues ---    0.07110   0.07338   0.08251   0.08686   0.09400
     Eigenvalues ---    0.10004   0.11874   0.12957   0.13378   0.13467
     Eigenvalues ---    0.13708   0.14348   0.15905   0.16066   0.16106
     Eigenvalues ---    0.16481   0.17920   0.18153   0.20198   0.21262
     Eigenvalues ---    0.24945   0.25450   0.25983   0.30417   0.30573
     Eigenvalues ---    0.31723   0.34226   0.34340   0.35959   0.36077
     Eigenvalues ---    0.36230   0.36266   0.36382   0.36584   0.36815
     Eigenvalues ---    0.37198   0.37346   0.47070   0.47212   0.47708
     Eigenvalues ---    0.48022   0.49955   0.51250   0.55148   0.55260
     Eigenvalues ---    0.77119   0.81808   0.89251
 RFO step:  Lambda=-1.25139021D-07 EMin= 1.91957506D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00075916 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 3.77D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85994   0.00000   0.00000  -0.00001  -0.00001   2.85993
    R2        2.47365   0.00000   0.00000  -0.00001  -0.00001   2.47364
    R3        2.29339   0.00000   0.00000   0.00001   0.00001   2.29339
    R4        2.87666   0.00000   0.00000   0.00000   0.00000   2.87666
    R5        2.78159  -0.00001   0.00000   0.00001   0.00001   2.78160
    R6        2.05583   0.00000   0.00000  -0.00001  -0.00001   2.05582
    R7        2.04972   0.00000   0.00000   0.00000   0.00000   2.04971
    R8        2.04709   0.00000   0.00000   0.00000   0.00000   2.04709
    R9        2.05309   0.00000   0.00000   0.00000   0.00000   2.05308
   R10        1.90925   0.00000   0.00000   0.00000   0.00000   1.90925
   R11        1.91181   0.00000   0.00000   0.00000   0.00000   1.91181
   R12        3.81694  -0.00001   0.00000  -0.00003  -0.00003   3.81691
   R13        1.81966   0.00000   0.00000   0.00000   0.00000   1.81967
   R14        2.04933   0.00000   0.00000   0.00000   0.00000   2.04933
   R15        2.05287  -0.00001   0.00000  -0.00001  -0.00001   2.05286
   R16        2.04724   0.00000   0.00000   0.00000   0.00000   2.04724
   R17        2.87565   0.00000   0.00000  -0.00004  -0.00004   2.87561
   R18        2.30754   0.00002   0.00000   0.00002   0.00002   2.30756
   R19        3.93118  -0.00001   0.00000   0.00016   0.00016   3.93133
   R20        1.90730   0.00000   0.00000   0.00000   0.00000   1.90730
   R21        2.85288   0.00001   0.00000   0.00001   0.00001   2.85290
   R22        2.45676   0.00001   0.00000   0.00001   0.00001   2.45677
   R23        1.91267   0.00000   0.00000   0.00000   0.00000   1.91267
   R24        2.78192  -0.00001   0.00000  -0.00009  -0.00009   2.78183
   R25        3.82210  -0.00001   0.00000  -0.00010  -0.00010   3.82200
   R26        2.05626  -0.00001   0.00000  -0.00002  -0.00002   2.05624
   R27        1.82115   0.00000   0.00000   0.00000   0.00000   1.82115
   R28        4.31283   0.00000   0.00000  -0.00004  -0.00004   4.31280
    A1        1.98505   0.00000   0.00000  -0.00001  -0.00001   1.98504
    A2        2.14986  -0.00001   0.00000   0.00000   0.00000   2.14987
    A3        2.14764   0.00001   0.00000   0.00001   0.00001   2.14765
    A4        1.97922   0.00001   0.00000  -0.00003  -0.00003   1.97919
    A5        1.88797  -0.00002   0.00000   0.00004   0.00004   1.88801
    A6        1.83109   0.00000   0.00000  -0.00002  -0.00002   1.83107
    A7        1.97463   0.00001   0.00000   0.00002   0.00002   1.97465
    A8        1.90824   0.00000   0.00000  -0.00001  -0.00001   1.90823
    A9        1.87451   0.00000   0.00000   0.00000   0.00000   1.87451
   A10        1.90824   0.00000   0.00000   0.00000   0.00000   1.90824
   A11        1.92961   0.00000   0.00000  -0.00001  -0.00001   1.92960
   A12        1.93770   0.00000   0.00000   0.00000   0.00000   1.93771
   A13        1.89409   0.00000   0.00000   0.00000   0.00000   1.89410
   A14        1.89750   0.00000   0.00000   0.00000   0.00000   1.89751
   A15        1.89588   0.00000   0.00000   0.00000   0.00000   1.89588
   A16        1.91042   0.00001   0.00000   0.00000   0.00000   1.91042
   A17        1.92461   0.00001   0.00000   0.00002   0.00002   1.92463
   A18        1.98820  -0.00004   0.00000  -0.00007  -0.00007   1.98813
   A19        1.84875  -0.00001   0.00000  -0.00001  -0.00001   1.84874
   A20        1.93884   0.00001   0.00000   0.00003   0.00003   1.93887
   A21        1.84712   0.00001   0.00000   0.00004   0.00004   1.84716
   A22        1.92439   0.00000   0.00000   0.00002   0.00002   1.92441
   A23        1.89893   0.00000   0.00000  -0.00004  -0.00004   1.89889
   A24        1.89447   0.00000   0.00000   0.00001   0.00001   1.89447
   A25        1.90569  -0.00001   0.00000  -0.00004  -0.00004   1.90565
   A26        1.89644   0.00000   0.00000   0.00003   0.00003   1.89648
   A27        1.93884   0.00001   0.00000   0.00004   0.00004   1.93889
   A28        1.92870   0.00000   0.00000   0.00000   0.00000   1.92870
   A29        1.98432  -0.00001   0.00000  -0.00012  -0.00012   1.98420
   A30        2.13440   0.00000   0.00000  -0.00005  -0.00005   2.13435
   A31        2.14205   0.00000   0.00000   0.00001   0.00001   2.14207
   A32        2.00625   0.00000   0.00000   0.00003   0.00003   2.00628
   A33        1.85340   0.00001   0.00000   0.00020   0.00020   1.85360
   A34        1.92836   0.00000   0.00000  -0.00002  -0.00002   1.92834
   A35        1.92191  -0.00001   0.00000   0.00026   0.00026   1.92218
   A36        1.92223   0.00000   0.00000  -0.00002  -0.00002   1.92221
   A37        1.85863   0.00000   0.00000  -0.00028  -0.00028   1.85835
   A38        1.97425   0.00000   0.00000  -0.00013  -0.00013   1.97412
   A39        1.98143   0.00000   0.00000   0.00018   0.00018   1.98162
   A40        1.98314   0.00001   0.00000   0.00008   0.00008   1.98323
   A41        1.90690  -0.00001   0.00000  -0.00005  -0.00005   1.90685
   A42        1.87440   0.00000   0.00000  -0.00002  -0.00002   1.87438
   A43        1.82918   0.00000   0.00000  -0.00008  -0.00008   1.82910
   A44        1.88006  -0.00001   0.00000  -0.00015  -0.00015   1.87991
   A45        1.93473   0.00000   0.00000  -0.00002  -0.00002   1.93471
   A46        1.58179   0.00000   0.00000   0.00003   0.00003   1.58182
   A47        1.66088   0.00000   0.00000   0.00012   0.00012   1.66100
   A48        1.39851   0.00000   0.00000  -0.00003  -0.00003   1.39849
   A49        2.69141   0.00000   0.00000  -0.00057  -0.00057   2.69084
   A50        1.67708   0.00000   0.00000   0.00026   0.00026   1.67734
   A51        2.98030   0.00000   0.00000   0.00001   0.00001   2.98030
   A52        3.02286  -0.00002   0.00000  -0.00084  -0.00084   3.02202
    D1       -0.73705   0.00000   0.00000  -0.00023  -0.00023  -0.73729
    D2       -2.94226   0.00000   0.00000  -0.00026  -0.00026  -2.94252
    D3        1.34421   0.00000   0.00000  -0.00027  -0.00027   1.34394
    D4        2.44169   0.00000   0.00000  -0.00021  -0.00021   2.44148
    D5        0.23648   0.00000   0.00000  -0.00024  -0.00024   0.23625
    D6       -1.76024   0.00000   0.00000  -0.00024  -0.00024  -1.76048
    D7       -3.08892   0.00000   0.00000   0.00005   0.00005  -3.08887
    D8        0.01558   0.00000   0.00000   0.00002   0.00002   0.01560
    D9        3.12466   0.00000   0.00000   0.00002   0.00002   3.12468
   D10        1.04042   0.00000   0.00000   0.00003   0.00003   1.04045
   D11       -1.06506   0.00000   0.00000   0.00003   0.00003  -1.06503
   D12       -0.99999   0.00000   0.00000   0.00007   0.00007  -0.99992
   D13       -3.08422  -0.00001   0.00000   0.00007   0.00007  -3.08415
   D14        1.09348   0.00000   0.00000   0.00007   0.00007   1.09355
   D15        1.08818   0.00000   0.00000   0.00007   0.00007   1.08825
   D16       -0.99605   0.00000   0.00000   0.00007   0.00007  -0.99598
   D17       -3.10153   0.00000   0.00000   0.00007   0.00007  -3.10146
   D18       -2.67360   0.00001   0.00000   0.00030   0.00030  -2.67331
   D19        1.58238   0.00000   0.00000   0.00030   0.00030   1.58268
   D20       -0.49129   0.00001   0.00000   0.00029   0.00029  -0.49101
   D21        1.40171   0.00000   0.00000   0.00030   0.00030   1.40200
   D22       -0.62549   0.00000   0.00000   0.00029   0.00029  -0.62520
   D23       -2.69917   0.00001   0.00000   0.00028   0.00028  -2.69888
   D24       -0.70571   0.00000   0.00000   0.00030   0.00030  -0.70541
   D25       -2.73291   0.00000   0.00000   0.00030   0.00030  -2.73262
   D26        1.47660   0.00000   0.00000   0.00028   0.00028   1.47688
   D27       -1.16864   0.00000   0.00000  -0.00018  -0.00018  -1.16882
   D28        2.41218   0.00000   0.00000   0.00036   0.00036   2.41254
   D29        0.99845   0.00000   0.00000  -0.00021  -0.00021   0.99823
   D30       -1.70392   0.00000   0.00000   0.00033   0.00033  -1.70358
   D31        2.99722   0.00000   0.00000  -0.00019  -0.00019   2.99703
   D32        0.29486   0.00000   0.00000   0.00036   0.00036   0.29522
   D33       -3.11153   0.00000   0.00000   0.00024   0.00024  -3.11129
   D34        1.02286   0.00000   0.00000   0.00005   0.00005   1.02291
   D35       -1.07698   0.00000   0.00000   0.00022   0.00022  -1.07676
   D36        1.07735   0.00000   0.00000   0.00029   0.00029   1.07764
   D37       -1.07144   0.00000   0.00000   0.00010   0.00010  -1.07134
   D38        3.11191   0.00000   0.00000   0.00027   0.00027   3.11217
   D39       -1.02899   0.00000   0.00000   0.00022   0.00022  -1.02877
   D40        3.10540  -0.00001   0.00000   0.00003   0.00003   3.10543
   D41        1.00557   0.00000   0.00000   0.00020   0.00020   1.00576
   D42       -0.01555  -0.00001   0.00000  -0.00007  -0.00007  -0.01563
   D43        3.09080  -0.00001   0.00000  -0.00022  -0.00022   3.09058
   D44       -3.09161  -0.00002   0.00000  -0.00033  -0.00033  -3.09193
   D45        0.16872   0.00001   0.00000   0.00051   0.00051   0.16923
   D46       -1.28925   0.00000   0.00000  -0.00027  -0.00026  -1.28951
   D47       -2.42084  -0.00001   0.00000  -0.00083  -0.00083  -2.42166
   D48       -0.21346   0.00000   0.00000  -0.00060  -0.00060  -0.21406
   D49        1.78275   0.00000   0.00000  -0.00082  -0.00082   1.78193
   D50        0.75345  -0.00001   0.00000  -0.00069  -0.00069   0.75276
   D51        2.96083   0.00001   0.00000  -0.00047  -0.00047   2.96036
   D52       -1.32615   0.00000   0.00000  -0.00068  -0.00068  -1.32683
   D53       -0.01391   0.00000   0.00000  -0.00002  -0.00002  -0.01393
   D54        3.09483   0.00000   0.00000  -0.00016  -0.00016   3.09467
   D55       -1.57744   0.00000   0.00000   0.00150   0.00150  -1.57594
   D56        2.49938   0.00000   0.00000   0.00122   0.00122   2.50059
   D57        0.53749   0.00000   0.00000   0.00139   0.00139   0.53888
   D58        0.46466   0.00001   0.00000   0.00172   0.00172   0.46638
   D59       -1.74171   0.00000   0.00000   0.00144   0.00144  -1.74027
   D60        2.57959   0.00001   0.00000   0.00161   0.00161   2.58120
   D61        2.54212   0.00001   0.00000   0.00127   0.00127   2.54338
   D62        0.33575   0.00000   0.00000   0.00098   0.00098   0.33673
   D63       -1.62614   0.00000   0.00000   0.00115   0.00115  -1.62499
   D64       -2.45034   0.00000   0.00000  -0.00091  -0.00091  -2.45126
   D65        0.24141   0.00000   0.00000  -0.00153  -0.00153   0.23988
   D66        1.83063   0.00000   0.00000  -0.00112  -0.00112   1.82951
   D67       -1.76080   0.00000   0.00000  -0.00174  -0.00174  -1.76254
   D68       -0.28319  -0.00001   0.00000  -0.00083  -0.00083  -0.28402
   D69        2.40857  -0.00001   0.00000  -0.00145  -0.00145   2.40712
         Item               Value     Threshold  Converged?
 Maximum Force            0.000037     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.003774     0.001800     NO 
 RMS     Displacement     0.000759     0.001200     YES
 Predicted change in Energy=-6.256951D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 18:02:21 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.952920   -1.083857    0.887793
      2          6           0        2.384441   -0.863021   -0.545882
      3          6           0        3.895882   -0.841295   -0.725771
      4          1           0        4.130628   -0.696887   -1.774833
      5          1           0        4.331060   -1.778859   -0.401620
      6          1           0        4.344902   -0.034161   -0.153687
      7          7           0        1.725405    0.356460   -1.041067
      8          1           0        1.968281   -1.704114   -1.096235
      9          1           0        1.621810    0.299295   -2.044447
     10          1           0        2.308331    1.164967   -0.867803
     11          8           0        2.649676   -1.998994    1.512711
     12          1           0        2.304249   -2.131919    2.401664
     13          8           0        1.021639   -0.497097    1.398951
     14          1           0       -4.322011   -0.041996    1.642771
     15          6           0       -3.794165   -0.798253    1.072241
     16          8           0       -0.884570   -0.942640   -1.016317
     17          1           0       -2.192464    1.686040    0.861509
     18          1           0       -3.263491   -1.449459    1.761026
     19          1           0       -4.520984   -1.388609    0.527386
     20          6           0       -2.071480   -1.083642   -0.766393
     21          1           0       -1.676246    0.418271    1.721464
     22          7           0       -1.841178    0.743595    0.777327
     23          6           0       -2.831331   -0.117636    0.110315
     24          1           0       -2.252295   -2.605606   -1.844227
     25          8           0       -2.784383   -2.050714   -1.263097
     26          1           0       -3.395554    0.502454   -0.583327
     27         29           0       -0.043344    0.750951   -0.149116
     28         17           0        0.319364    2.995997    0.042736
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513408   0.000000
     3  C    2.537228   1.522264   0.000000
     4  H    3.461465   2.141749   1.084662   0.000000
     5  H    2.793056   2.156130   1.083272   1.759702   0.000000
     6  H    2.812138   2.164309   1.086446   1.764436   1.762280
     7  N    2.418011   1.471961   2.499000   2.726363   3.428982
     8  H    2.078779   1.087895   2.144143   2.480070   2.463900
     9  H    3.258953   2.044084   2.865529   2.712791   3.789147
    10  H    2.875004   2.054790   2.562339   2.758618   3.602065
    11  O    1.308994   2.366134   2.811423   3.833621   2.557377
    12  H    1.874479   3.210072   3.738964   4.778923   3.477214
    13  O    1.213612   2.402812   3.590848   4.447318   3.979602
    14  H    6.405484   7.102168   8.589683   9.140898   9.059353
    15  C    5.757133   6.387307   7.897565   8.421309   8.315836
    16  O    3.420077   3.303646   4.790345   5.078184   5.317885
    17  H    4.985703   5.424622   6.780475   7.253285   7.493823
    18  H    5.301617   6.129019   7.603331   8.230532   7.903338
    19  H    6.491087   7.008070   8.527227   8.979370   8.909211
    20  C    4.351107   4.466826   5.972420   6.295449   6.450496
    21  H    4.015251   4.824080   6.214827   6.869313   6.739628
    22  N    4.212715   4.710409   6.138815   6.652141   6.771205
    23  C    4.942379   5.309470   6.817487   7.235896   7.370318
    24  H    5.240561   5.120705   6.493367   6.662562   6.790080
    25  O    5.291803   5.351799   6.810092   7.064849   7.172557
    26  H    5.769467   5.939214   7.415591   7.713723   8.058409
    27  Cu   2.902891   2.942188   4.287806   4.707572   5.059556
    28  Cl   4.475247   4.416223   5.301594   5.609517   6.252231
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.793170   0.000000
     8  H    3.053763   2.075572   0.000000
     9  H    3.331876   1.010332   2.243389   0.000000
    10  H    2.468906   1.011686   2.898179   1.614060   0.000000
    11  O    3.084030   3.595027   2.712537   4.357983   3.974169
    12  H    3.885186   4.287131   3.539943   5.113162   4.643156
    13  O    3.697171   2.679092   2.928989   3.584890   3.091312
    14  H    8.851142   6.628197   7.059219   7.002933   7.191744
    15  C    8.266266   6.022049   6.223235   6.344379   6.697646
    16  O    5.377438   2.915517   2.953809   2.980167   3.828665
    17  H    6.835706   4.553820   5.712942   4.991626   4.849659
    18  H    7.972255   6.000179   5.966593   6.434744   6.692620
    19  H    8.994573   6.672532   6.696735   6.870027   7.423399
    20  C    6.530450   4.070095   4.100421   4.145640   4.924355
    21  H    6.322588   4.382536   5.072132   5.007336   4.810271
    22  N    6.303910   4.022057   4.900357   4.489109   4.483574
    23  C    7.181573   4.723800   5.197014   4.964605   5.386828
    24  H    7.279647   5.024042   4.380119   4.846363   5.997494
    25  O    7.491594   5.116832   4.768206   5.054462   6.035942
    26  H    7.770921   5.143448   5.822606   5.229731   5.749274
    27  Cu   4.457929   2.019819   3.312252   2.563008   2.493651
    28  Cl   5.042360   3.180996   5.109523   3.650328   2.852672
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962926   0.000000
    13  O    2.217913   2.307199   0.000000
    14  H    7.242318   6.989351   5.368535   0.000000
    15  C    6.569542   6.382530   4.836259   1.084459   0.000000
    16  O    4.472444   4.823437   3.108964   4.438233   3.584504
    17  H    6.119629   6.096665   3.922422   2.851570   2.963371
    18  H    5.943836   5.645875   4.404592   1.765050   1.086329
    19  H    7.263732   7.116828   5.681117   1.759841   1.083353
    20  C    5.321795   5.502952   3.821013   3.457454   2.535678
    21  H    4.959874   4.776032   2.867141   2.686654   2.527251
    22  N    5.313224   5.300153   3.181424   2.742386   2.505679
    23  C    5.962186   5.973425   4.080436   2.139222   1.521706
    24  H    5.972129   6.246124   5.067806   4.797393   3.761605
    25  O    6.102194   6.271463   4.897553   3.852703   2.835863
    26  H    6.869892   6.952542   4.943695   2.471894   2.142810
    27  Cu   4.192401   4.508727   2.255732   4.706020   4.237972
    28  Cl   5.704482   5.983296   3.812376   5.773377   5.690108
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.485222   0.000000
    18  H    3.691851   3.433305   0.000000
    19  H    3.975603   3.871320   1.762629   0.000000
    20  C    1.221106   3.214940   2.818255   2.786923   0.000000
    21  H    3.158207   1.616552   2.451392   3.575356   2.932811
    22  N    2.641145   1.009302   2.792870   3.433676   2.403104
    23  C    2.395790   2.055649   2.164570   2.155052   1.509688
    24  H    2.306852   5.073738   3.918807   3.500369   1.873712
    25  O    2.213147   4.339084   3.120316   2.580697   1.300067
    26  H    2.929303   2.221677   3.053424   2.465035   2.074219
    27  Cu   2.080372   2.552346   4.342787   5.008457   2.803587
    28  Cl   4.252517   2.948840   5.962503   6.548941   4.797319
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012142   0.000000
    23  C    2.053587   1.472083   0.000000
    24  H    4.710606   4.273022   3.216444   0.000000
    25  O    4.028828   3.586242   2.371761   0.963709   0.000000
    26  H    2.876658   2.079811   1.088117   3.543578   2.711879
    27  Cu   2.505218   2.022513   2.931659   4.361117   4.074748
    28  Cl   3.666778   3.206381   4.430142   6.446085   6.066937
                   26         27         28
    26  H    0.000000
    27  Cu   3.389336   0.000000
    28  Cl   4.517778   2.282234   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.08D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.952931   -1.084439    0.887664
      2          6           0        2.384541   -0.862912   -0.545878
      3          6           0        3.895993   -0.841167   -0.725672
      4          1           0        4.130803   -0.696250   -1.774651
      5          1           0        4.331110   -1.778910   -0.401963
      6          1           0        4.345018   -0.034337   -0.153164
      7          7           0        1.725587    0.356843   -1.040495
      8          1           0        1.968373   -1.703714   -1.096671
      9          1           0        1.622046    0.300180   -2.043909
     10          1           0        2.308541    1.165238   -0.866799
     11          8           0        2.649610   -1.999917    1.512167
     12          1           0        2.304129   -2.133267    2.401035
     13          8           0        1.021648   -0.497890    1.399061
     14          1           0       -4.321995   -0.042666    1.642812
     15          6           0       -3.794152   -0.798664    1.071936
     16          8           0       -0.884447   -0.942149   -1.016532
     17          1           0       -2.192326    1.685660    0.862523
     18          1           0       -3.263545   -1.450235    1.760428
     19          1           0       -4.520968   -1.388718    0.526749
     20          6           0       -2.071378   -1.083221   -0.766744
     21          1           0       -1.676213    0.417441    1.721878
     22          7           0       -1.841078    0.743241    0.777894
     23          6           0       -2.831234   -0.117615    0.110401
     24          1           0       -2.252203   -2.604643   -1.845341
     25          8           0       -2.784298   -2.050014   -1.263966
     26          1           0       -3.395390    0.502845   -0.582965
     27         29           0       -0.043193    0.750974   -0.148447
     28         17           0        0.319607    2.995907    0.044537
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6385979      0.3810389      0.2954818
 Leave Link  202 at Wed Jul 28 18:02:21 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.4828924562 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    295.810 Ang**2
 GePol: Cavity volume                                =    305.433 Ang**3
 Leave Link  301 at Wed Jul 28 18:02:22 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.15D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 18:02:23 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 18:02:23 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-3585.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000134    0.000020    0.000001 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Jul 28 18:02:26 2021, MaxMem=  4294967296 cpu:        34.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.30D-15 for   2173    653.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2166.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-11 for   2185   1538.
 E= -2747.60098570275    
 DIIS: error= 3.52D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60098570275     IErMin= 1 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 6.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=7.93D-05 MaxDP=9.07D-03              OVMax= 2.29D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.58D-05    CP:  9.99D-01
 E= -2747.60098713836     Delta-E=       -0.000001435611 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60098713836     IErMin= 2 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-01 0.107D+01
 Coeff:     -0.680D-01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.66D-03 DE=-1.44D-06 OVMax= 5.56D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.67D-06    CP:  9.99D-01  1.05D+00
 E= -2747.60098719364     Delta-E=       -0.000000055276 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60098719364     IErMin= 3 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-01 0.379D+00 0.656D+00
 Coeff:     -0.352D-01 0.379D+00 0.656D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.17D-04 DE=-5.53D-08 OVMax= 1.91D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.99D-01  1.07D+00  9.17D-01
 E= -2747.60098720157     Delta-E=       -0.000000007937 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60098720157     IErMin= 4 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02-0.660D-01 0.317D+00 0.750D+00
 Coeff:     -0.138D-02-0.660D-01 0.317D+00 0.750D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=2.58D-04 DE=-7.94D-09 OVMax= 1.85D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.32D-07    CP:  9.99D-01  1.06D+00  1.05D+00  5.60D-01
 E= -2747.60098720482     Delta-E=       -0.000000003244 Rises=F Damp=F
 DIIS: error= 9.02D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60098720482     IErMin= 5 ErrMin= 9.02D-07
 ErrMax= 9.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-02-0.658D-01 0.127D+00 0.420D+00 0.517D+00
 Coeff:      0.185D-02-0.658D-01 0.127D+00 0.420D+00 0.517D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.64D-07 MaxDP=1.41D-04 DE=-3.24D-09 OVMax= 1.12D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  9.99D-01  1.07D+00  1.06D+00  7.73D-01  7.60D-01
 E= -2747.60098720588     Delta-E=       -0.000000001063 Rises=F Damp=F
 DIIS: error= 7.86D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60098720588     IErMin= 6 ErrMin= 7.86D-07
 ErrMax= 7.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 2.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03 0.214D-01-0.962D-01-0.227D+00-0.280D-01 0.133D+01
 Coeff:      0.264D-03 0.214D-01-0.962D-01-0.227D+00-0.280D-01 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.59D-07 MaxDP=8.07D-05 DE=-1.06D-09 OVMax= 2.54D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  9.99D-01  1.07D+00  1.07D+00  7.33D-01  1.19D+00
                    CP:  1.95D+00
 E= -2747.60098720755     Delta-E=       -0.000000001663 Rises=F Damp=F
 DIIS: error= 6.34D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60098720755     IErMin= 7 ErrMin= 6.34D-07
 ErrMax= 6.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 7.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-02 0.566D-01-0.129D+00-0.390D+00-0.384D+00 0.486D+00
 Coeff-Com:  0.136D+01
 Coeff:     -0.125D-02 0.566D-01-0.129D+00-0.390D+00-0.384D+00 0.486D+00
 Coeff:      0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.20D-04 DE=-1.66D-09 OVMax= 3.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.49D-07    CP:  9.99D-01  1.08D+00  1.08D+00  7.68D-01  1.66D+00
                    CP:  3.00D+00  2.11D+00
 E= -2747.60098720955     Delta-E=       -0.000000002002 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60098720955     IErMin= 8 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.154D-01 0.123D-01-0.238D-01-0.219D+00-0.103D+01
 Coeff-Com:  0.862D+00 0.138D+01
 Coeff:     -0.105D-02 0.154D-01 0.123D-01-0.238D-01-0.219D+00-0.103D+01
 Coeff:      0.862D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.65D-04 DE=-2.00D-09 OVMax= 5.26D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  9.99D-01  1.09D+00  1.09D+00  7.55D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60098721119     Delta-E=       -0.000000001639 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60098721119     IErMin= 9 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 3.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-03-0.262D-01 0.777D-01 0.213D+00 0.127D+00-0.688D+00
 Coeff-Com: -0.438D+00 0.584D+00 0.115D+01
 Coeff:      0.290D-03-0.262D-01 0.777D-01 0.213D+00 0.127D+00-0.688D+00
 Coeff:     -0.438D+00 0.584D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.17D-04 DE=-1.64D-09 OVMax= 3.44D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  9.99D-01  1.09D+00  1.09D+00  7.59D-01  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2747.60098721164     Delta-E=       -0.000000000457 Rises=F Damp=F
 DIIS: error= 7.23D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60098721164     IErMin=10 ErrMin= 7.23D-08
 ErrMax= 7.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 9.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-03-0.120D-01 0.248D-01 0.792D-01 0.804D-01-0.572D-01
 Coeff-Com: -0.304D+00-0.329D-01 0.384D+00 0.837D+00
 Coeff:      0.289D-03-0.120D-01 0.248D-01 0.792D-01 0.804D-01-0.572D-01
 Coeff:     -0.304D+00-0.329D-01 0.384D+00 0.837D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.63D-05 DE=-4.57D-10 OVMax= 6.48D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  9.99D-01  1.10D+00  1.10D+00  7.63D-01  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.19D+00
 E= -2747.60098721171     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60098721171     IErMin=11 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.204D-02-0.858D-02-0.204D-01-0.642D-02 0.110D+00
 Coeff-Com:  0.115D-01-0.107D+00-0.124D+00 0.186D+00 0.958D+00
 Coeff:      0.108D-04 0.204D-02-0.858D-02-0.204D-01-0.642D-02 0.110D+00
 Coeff:      0.115D-01-0.107D+00-0.124D+00 0.186D+00 0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.80D-08 MaxDP=1.04D-05 DE=-6.91D-11 OVMax= 1.80D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.99D-01  1.10D+00  1.10D+00  7.69D-01  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.24D+00
                    CP:  1.43D+00
 E= -2747.60098721176     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60098721176     IErMin=12 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 4.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-04 0.306D-02-0.755D-02-0.216D-01-0.190D-01 0.409D-01
 Coeff-Com:  0.654D-01-0.197D-01-0.113D+00-0.120D+00 0.253D+00 0.939D+00
 Coeff:     -0.580D-04 0.306D-02-0.755D-02-0.216D-01-0.190D-01 0.409D-01
 Coeff:      0.654D-01-0.197D-01-0.113D+00-0.120D+00 0.253D+00 0.939D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=5.09D-06 DE=-5.00D-11 OVMax= 1.22D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.78D-09    CP:  9.99D-01  1.10D+00  1.10D+00  7.70D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.26D+00
                    CP:  1.63D+00  1.61D+00
 E= -2747.60098721175     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 4.18D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.60098721176     IErMin=13 ErrMin= 4.18D-08
 ErrMax= 4.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 2.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04-0.419D-02 0.149D-01 0.380D-01 0.192D-01-0.164D+00
 Coeff-Com: -0.517D-01 0.150D+00 0.223D+00-0.180D+00-0.140D+01-0.511D+00
 Coeff-Com:  0.286D+01
 Coeff:      0.133D-04-0.419D-02 0.149D-01 0.380D-01 0.192D-01-0.164D+00
 Coeff:     -0.517D-01 0.150D+00 0.223D+00-0.180D+00-0.140D+01-0.511D+00
 Coeff:      0.286D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.52D-05 DE= 1.00D-11 OVMax= 4.13D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  9.99D-01  1.10D+00  1.10D+00  7.74D-01  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.34D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00
 E= -2747.60098721169     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.60098721176     IErMin=14 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-04-0.317D-02 0.919D-02 0.247D-01 0.186D-01-0.746D-01
 Coeff-Com: -0.564D-01 0.547D-01 0.140D+00 0.239D-01-0.573D+00-0.707D+00
 Coeff-Com:  0.851D+00 0.129D+01
 Coeff:      0.397D-04-0.317D-02 0.919D-02 0.247D-01 0.186D-01-0.746D-01
 Coeff:     -0.564D-01 0.547D-01 0.140D+00 0.239D-01-0.573D+00-0.707D+00
 Coeff:      0.851D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.28D-08 MaxDP=9.35D-06 DE= 6.18D-11 OVMax= 2.96D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  9.99D-01  1.10D+00  1.10D+00  7.76D-01  2.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00  1.39D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.60098721168     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 5.83D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.60098721176     IErMin=15 ErrMin= 5.83D-09
 ErrMax= 5.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 5.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04-0.378D-03 0.291D-03 0.125D-02 0.436D-02 0.103D-01
 Coeff-Com: -0.133D-01-0.179D-01 0.628D-02 0.662D-01 0.117D+00-0.205D+00
 Coeff-Com: -0.411D+00 0.656D+00 0.787D+00
 Coeff:      0.165D-04-0.378D-03 0.291D-03 0.125D-02 0.436D-02 0.103D-01
 Coeff:     -0.133D-01-0.179D-01 0.628D-02 0.662D-01 0.117D+00-0.205D+00
 Coeff:     -0.411D+00 0.656D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=3.04D-06 DE= 1.27D-11 OVMax= 9.63D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  9.99D-01  1.10D+00  1.11D+00  7.76D-01  2.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.41D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  2.83D+00  1.25D+00
 E= -2747.60098721169     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.58D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.60098721176     IErMin=16 ErrMin= 2.58D-09
 ErrMax= 2.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 1.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-06 0.450D-03-0.160D-02-0.429D-02-0.137D-02 0.177D-01
 Coeff-Com:  0.599D-02-0.181D-01-0.241D-01 0.218D-01 0.156D+00 0.510D-01
 Coeff-Com: -0.333D+00 0.281D-01 0.335D+00 0.766D+00
 Coeff:     -0.901D-06 0.450D-03-0.160D-02-0.429D-02-0.137D-02 0.177D-01
 Coeff:      0.599D-02-0.181D-01-0.241D-01 0.218D-01 0.156D+00 0.510D-01
 Coeff:     -0.333D+00 0.281D-01 0.335D+00 0.766D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.08D-09 MaxDP=8.66D-07 DE=-1.46D-11 OVMax= 1.84D-07

 Error on total polarization charges =  0.01480
 SCF Done:  E(UBHandHLYP) =  -2747.60098721     A.U. after   16 cycles
            NFock= 16  Conv=0.61D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739203427431D+03 PE=-9.645872726408D+03 EE= 2.589585419309D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 18:04:48 2021, MaxMem=  4294967296 cpu:      2252.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.20019982D+03


 **** Warning!!: The largest beta MO coefficient is  0.20086431D+03

 Leave Link  801 at Wed Jul 28 18:04:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 18:04:49 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 18:04:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 18:09:17 2021, MaxMem=  4294967296 cpu:      4231.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.87D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.82D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-01 1.98D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 6.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-05 6.96D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-07 3.59D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-09 4.24D-06.
     25 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 4.76D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-13 2.77D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.08D-15 4.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   618 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 18:27:09 2021, MaxMem=  4294967296 cpu:     17127.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul 28 18:27:19 2021, MaxMem=  4294967296 cpu:       157.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 18:27:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 18:31:00 2021, MaxMem=  4294967296 cpu:      3513.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03646709D+00-3.75280899D+00-6.42297139D-01
 Polarizability= 1.67545407D+02-5.93221627D-01 1.60685411D+02
                -7.69089495D+00 3.38449923D+00 1.37517184D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000036   -0.000005772   -0.000002202
      2        6          -0.000000038    0.000000151   -0.000000911
      3        6          -0.000000287   -0.000000614   -0.000001290
      4        1           0.000000173    0.000003480   -0.000000607
      5        1          -0.000001205   -0.000002286   -0.000005015
      6        1           0.000000591   -0.000003310    0.000001776
      7        7           0.000000668    0.000002719    0.000005422
      8        1          -0.000000755    0.000003500   -0.000003955
      9        1           0.000000133    0.000006839    0.000003161
     10        1           0.000001460    0.000000552    0.000005202
     11        8          -0.000001280   -0.000008842   -0.000006024
     12        1          -0.000001915   -0.000011720   -0.000006921
     13        8           0.000000588   -0.000006537   -0.000000300
     14        1           0.000000461   -0.000002901    0.000001393
     15        6           0.000000132   -0.000001069   -0.000001404
     16        8          -0.000000901    0.000003530   -0.000001081
     17        1           0.000001228   -0.000001690    0.000007611
     18        1           0.000000062   -0.000003260   -0.000004023
     19        1          -0.000000787    0.000002062   -0.000003947
     20        6           0.000000779    0.000005020   -0.000005280
     21        1          -0.000001052   -0.000006031    0.000002719
     22        7           0.000000601   -0.000000605    0.000006120
     23        6          -0.000000121    0.000002595    0.000001628
     24        1          -0.000001931    0.000009658   -0.000008199
     25        8          -0.000001478    0.000008296   -0.000006735
     26        1           0.000000975    0.000005441    0.000004416
     27       29           0.000001169    0.000000991    0.000005463
     28       17           0.000002764   -0.000000197    0.000012981
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012981 RMS     0.000004116
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 18:31:01 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005123 RMS     0.000000850
 Search for a local minimum.
 Step number   2 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84999D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.73D-07 DEPred=-6.26D-08 R= 5.97D+00
 Trust test= 5.97D+00 RLast= 5.86D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00193   0.00228   0.00286   0.00299   0.00314
     Eigenvalues ---    0.00383   0.00458   0.01220   0.01538   0.01958
     Eigenvalues ---    0.02061   0.02551   0.02838   0.03052   0.03428
     Eigenvalues ---    0.03887   0.03924   0.04103   0.04265   0.04396
     Eigenvalues ---    0.04733   0.04769   0.04793   0.04828   0.04912
     Eigenvalues ---    0.04980   0.05506   0.05742   0.05838   0.06051
     Eigenvalues ---    0.07113   0.07337   0.08252   0.08689   0.09399
     Eigenvalues ---    0.10005   0.11875   0.12956   0.13379   0.13468
     Eigenvalues ---    0.13710   0.14349   0.15908   0.16066   0.16109
     Eigenvalues ---    0.16482   0.17921   0.18159   0.20199   0.21263
     Eigenvalues ---    0.24950   0.25451   0.25984   0.30421   0.30576
     Eigenvalues ---    0.31723   0.34228   0.34348   0.35960   0.36079
     Eigenvalues ---    0.36231   0.36270   0.36383   0.36584   0.36820
     Eigenvalues ---    0.37198   0.37348   0.47067   0.47212   0.47708
     Eigenvalues ---    0.48019   0.49961   0.51248   0.55149   0.55261
     Eigenvalues ---    0.77281   0.81802   0.89259
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.10398976D-10.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.73D-07 SmlDif=  1.00D-05
 RMS Error=  0.4154301320D-05 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93862    0.06138
 Iteration  1 RMS(Cart)=  0.00010678 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 4.35D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85993   0.00000   0.00000   0.00000   0.00000   2.85992
    R2        2.47364   0.00000   0.00000   0.00000   0.00000   2.47364
    R3        2.29339   0.00000   0.00000   0.00000   0.00000   2.29340
    R4        2.87666   0.00000   0.00000   0.00000   0.00000   2.87666
    R5        2.78160   0.00000   0.00000   0.00000   0.00000   2.78160
    R6        2.05582   0.00000   0.00000   0.00000   0.00000   2.05582
    R7        2.04971   0.00000   0.00000   0.00000   0.00000   2.04971
    R8        2.04709   0.00000   0.00000   0.00000   0.00000   2.04709
    R9        2.05308   0.00000   0.00000   0.00000   0.00000   2.05308
   R10        1.90925   0.00000   0.00000   0.00000   0.00000   1.90925
   R11        1.91181   0.00000   0.00000   0.00000   0.00000   1.91181
   R12        3.81691   0.00000   0.00000  -0.00001   0.00000   3.81690
   R13        1.81967   0.00000   0.00000   0.00000   0.00000   1.81967
   R14        2.04933   0.00000   0.00000   0.00000   0.00000   2.04933
   R15        2.05286   0.00000   0.00000   0.00000   0.00000   2.05286
   R16        2.04724   0.00000   0.00000   0.00000   0.00000   2.04724
   R17        2.87561   0.00000   0.00000   0.00000   0.00000   2.87561
   R18        2.30756   0.00000   0.00000   0.00000   0.00000   2.30755
   R19        3.93133   0.00000  -0.00001   0.00004   0.00003   3.93137
   R20        1.90730   0.00000   0.00000   0.00000   0.00000   1.90730
   R21        2.85290   0.00000   0.00000   0.00000   0.00000   2.85290
   R22        2.45677   0.00000   0.00000   0.00000   0.00000   2.45677
   R23        1.91267   0.00000   0.00000   0.00000   0.00000   1.91267
   R24        2.78183   0.00000   0.00001   0.00000   0.00000   2.78184
   R25        3.82200   0.00000   0.00001   0.00000   0.00001   3.82200
   R26        2.05624   0.00000   0.00000   0.00000   0.00000   2.05624
   R27        1.82115   0.00000   0.00000   0.00000   0.00000   1.82114
   R28        4.31280   0.00000   0.00000   0.00000   0.00000   4.31280
    A1        1.98504   0.00000   0.00000   0.00000   0.00000   1.98504
    A2        2.14987   0.00000   0.00000   0.00000   0.00000   2.14987
    A3        2.14765   0.00000   0.00000   0.00000   0.00000   2.14765
    A4        1.97919   0.00000   0.00000   0.00000   0.00001   1.97919
    A5        1.88801   0.00000   0.00000   0.00000   0.00000   1.88801
    A6        1.83107   0.00000   0.00000  -0.00001  -0.00001   1.83106
    A7        1.97465   0.00000   0.00000   0.00000   0.00000   1.97465
    A8        1.90823   0.00000   0.00000   0.00000   0.00000   1.90823
    A9        1.87451   0.00000   0.00000   0.00000   0.00000   1.87451
   A10        1.90824   0.00000   0.00000   0.00000   0.00000   1.90824
   A11        1.92960   0.00000   0.00000   0.00000   0.00000   1.92960
   A12        1.93771   0.00000   0.00000   0.00000   0.00000   1.93771
   A13        1.89410   0.00000   0.00000   0.00000   0.00000   1.89410
   A14        1.89751   0.00000   0.00000   0.00000   0.00000   1.89750
   A15        1.89588   0.00000   0.00000   0.00000   0.00000   1.89588
   A16        1.91042   0.00000   0.00000   0.00000   0.00000   1.91042
   A17        1.92463   0.00000   0.00000   0.00000   0.00000   1.92464
   A18        1.98813   0.00001   0.00000   0.00001   0.00001   1.98814
   A19        1.84874   0.00000   0.00000  -0.00001   0.00000   1.84874
   A20        1.93887   0.00000   0.00000  -0.00004  -0.00004   1.93884
   A21        1.84716   0.00000   0.00000   0.00003   0.00002   1.84718
   A22        1.92441   0.00000   0.00000   0.00000   0.00000   1.92441
   A23        1.89889   0.00000   0.00000  -0.00001   0.00000   1.89888
   A24        1.89447   0.00000   0.00000   0.00000   0.00000   1.89448
   A25        1.90565   0.00000   0.00000   0.00000   0.00000   1.90565
   A26        1.89648   0.00000   0.00000   0.00001   0.00000   1.89648
   A27        1.93889   0.00000   0.00000  -0.00001  -0.00001   1.93888
   A28        1.92870   0.00000   0.00000   0.00000   0.00000   1.92870
   A29        1.98420   0.00000   0.00001  -0.00002  -0.00001   1.98418
   A30        2.13435   0.00000   0.00000   0.00001   0.00001   2.13436
   A31        2.14207   0.00000   0.00000   0.00000   0.00000   2.14207
   A32        2.00628   0.00000   0.00000  -0.00001  -0.00002   2.00626
   A33        1.85360   0.00000  -0.00001   0.00002   0.00000   1.85360
   A34        1.92834   0.00000   0.00000  -0.00001  -0.00001   1.92833
   A35        1.92218   0.00000  -0.00002   0.00000  -0.00002   1.92216
   A36        1.92221   0.00000   0.00000  -0.00001  -0.00001   1.92220
   A37        1.85835   0.00000   0.00002   0.00001   0.00003   1.85838
   A38        1.97412   0.00000   0.00001   0.00000   0.00000   1.97412
   A39        1.98162   0.00000  -0.00001  -0.00001  -0.00002   1.98160
   A40        1.98323   0.00000  -0.00001  -0.00001  -0.00002   1.98321
   A41        1.90685   0.00000   0.00000   0.00000   0.00000   1.90685
   A42        1.87438   0.00000   0.00000   0.00001   0.00002   1.87439
   A43        1.82910   0.00000   0.00000   0.00001   0.00002   1.82912
   A44        1.87991   0.00000   0.00001   0.00000   0.00001   1.87992
   A45        1.93471   0.00000   0.00000   0.00000   0.00000   1.93471
   A46        1.58182   0.00000   0.00000  -0.00001  -0.00001   1.58180
   A47        1.66100   0.00000  -0.00001   0.00001   0.00000   1.66100
   A48        1.39849   0.00000   0.00000   0.00000   0.00000   1.39849
   A49        2.69084   0.00000   0.00003  -0.00017  -0.00013   2.69071
   A50        1.67734   0.00000  -0.00002   0.00002   0.00000   1.67734
   A51        2.98030   0.00000   0.00000  -0.00001  -0.00001   2.98029
   A52        3.02202   0.00000   0.00005  -0.00002   0.00003   3.02205
    D1       -0.73729   0.00000   0.00001  -0.00005  -0.00003  -0.73732
    D2       -2.94252   0.00000   0.00002  -0.00006  -0.00004  -2.94256
    D3        1.34394   0.00000   0.00002  -0.00006  -0.00004   1.34390
    D4        2.44148   0.00000   0.00001  -0.00004  -0.00002   2.44146
    D5        0.23625   0.00000   0.00001  -0.00005  -0.00003   0.23622
    D6       -1.76048   0.00000   0.00001  -0.00005  -0.00003  -1.76051
    D7       -3.08887   0.00000   0.00000   0.00002   0.00002  -3.08886
    D8        0.01560   0.00000   0.00000   0.00001   0.00001   0.01561
    D9        3.12468   0.00000   0.00000  -0.00001  -0.00002   3.12466
   D10        1.04045   0.00000   0.00000  -0.00001  -0.00001   1.04043
   D11       -1.06503   0.00000   0.00000  -0.00001  -0.00001  -1.06505
   D12       -0.99992   0.00000   0.00000   0.00000  -0.00001  -0.99993
   D13       -3.08415   0.00000   0.00000   0.00000  -0.00001  -3.08416
   D14        1.09355   0.00000   0.00000   0.00000  -0.00001   1.09354
   D15        1.08825   0.00000   0.00000   0.00000  -0.00001   1.08825
   D16       -0.99598   0.00000   0.00000   0.00000  -0.00001  -0.99599
   D17       -3.10146   0.00000   0.00000   0.00000  -0.00001  -3.10147
   D18       -2.67331   0.00000  -0.00002   0.00011   0.00009  -2.67321
   D19        1.58268   0.00000  -0.00002   0.00011   0.00010   1.58277
   D20       -0.49101   0.00000  -0.00002   0.00007   0.00005  -0.49096
   D21        1.40200   0.00000  -0.00002   0.00010   0.00008   1.40209
   D22       -0.62520   0.00000  -0.00002   0.00010   0.00009  -0.62511
   D23       -2.69888   0.00000  -0.00002   0.00006   0.00004  -2.69884
   D24       -0.70541   0.00000  -0.00002   0.00010   0.00008  -0.70533
   D25       -2.73262   0.00000  -0.00002   0.00011   0.00009  -2.73253
   D26        1.47688   0.00000  -0.00002   0.00006   0.00005   1.47693
   D27       -1.16882   0.00000   0.00001  -0.00009  -0.00008  -1.16890
   D28        2.41254   0.00000  -0.00002   0.00008   0.00006   2.41261
   D29        0.99823   0.00000   0.00001  -0.00011  -0.00010   0.99814
   D30       -1.70358   0.00000  -0.00002   0.00006   0.00004  -1.70354
   D31        2.99703   0.00000   0.00001  -0.00012  -0.00011   2.99692
   D32        0.29522   0.00000  -0.00002   0.00005   0.00003   0.29525
   D33       -3.11129   0.00000  -0.00001   0.00004   0.00002  -3.11127
   D34        1.02291   0.00000   0.00000   0.00004   0.00004   1.02295
   D35       -1.07676   0.00000  -0.00001   0.00005   0.00004  -1.07672
   D36        1.07764   0.00000  -0.00002   0.00005   0.00003   1.07767
   D37       -1.07134   0.00000  -0.00001   0.00005   0.00005  -1.07129
   D38        3.11217   0.00000  -0.00002   0.00006   0.00004   3.11222
   D39       -1.02877   0.00000  -0.00001   0.00004   0.00003  -1.02874
   D40        3.10543   0.00000   0.00000   0.00005   0.00004   3.10548
   D41        1.00576   0.00000  -0.00001   0.00005   0.00004   1.00580
   D42       -0.01563   0.00000   0.00000  -0.00017  -0.00016  -0.01579
   D43        3.09058   0.00000   0.00001  -0.00015  -0.00014   3.09044
   D44       -3.09193   0.00000   0.00002   0.00009   0.00011  -3.09183
   D45        0.16923   0.00000  -0.00003   0.00011   0.00008   0.16931
   D46       -1.28951   0.00000   0.00002   0.00000   0.00001  -1.28950
   D47       -2.42166   0.00000   0.00005   0.00015   0.00020  -2.42146
   D48       -0.21406   0.00000   0.00004   0.00014   0.00017  -0.21389
   D49        1.78193   0.00000   0.00005   0.00015   0.00020   1.78213
   D50        0.75276   0.00000   0.00004   0.00014   0.00018   0.75294
   D51        2.96036   0.00000   0.00003   0.00012   0.00015   2.96051
   D52       -1.32683   0.00000   0.00004   0.00013   0.00018  -1.32666
   D53       -0.01393   0.00000   0.00000   0.00001   0.00001  -0.01392
   D54        3.09467   0.00000   0.00001   0.00003   0.00004   3.09470
   D55       -1.57594   0.00000  -0.00009  -0.00006  -0.00015  -1.57609
   D56        2.50059   0.00000  -0.00007  -0.00004  -0.00012   2.50047
   D57        0.53888   0.00000  -0.00009  -0.00007  -0.00015   0.53872
   D58        0.46638   0.00000  -0.00011  -0.00005  -0.00016   0.46622
   D59       -1.74027   0.00000  -0.00009  -0.00004  -0.00012  -1.74039
   D60        2.58120   0.00000  -0.00010  -0.00006  -0.00016   2.58104
   D61        2.54338   0.00000  -0.00008  -0.00005  -0.00013   2.54326
   D62        0.33673   0.00000  -0.00006  -0.00003  -0.00009   0.33664
   D63       -1.62499   0.00000  -0.00007  -0.00006  -0.00013  -1.62511
   D64       -2.45126   0.00000   0.00006  -0.00001   0.00004  -2.45121
   D65        0.23988   0.00000   0.00009  -0.00019  -0.00010   0.23979
   D66        1.82951   0.00000   0.00007  -0.00004   0.00003   1.82954
   D67       -1.76254   0.00000   0.00011  -0.00021  -0.00011  -1.76265
   D68       -0.28402   0.00000   0.00005  -0.00003   0.00002  -0.28400
   D69        2.40712   0.00000   0.00009  -0.00021  -0.00012   2.40700
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000435     0.001800     YES
 RMS     Displacement     0.000107     0.001200     YES
 Predicted change in Energy=-1.281147D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5134         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.309          -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2136         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5223         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.472          -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0879         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0847         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0833         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0864         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0103         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0117         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0198         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9629         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0845         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0863         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0834         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5217         -DE/DX =    0.0                 !
 ! R18   R(16,20)                1.2211         -DE/DX =    0.0                 !
 ! R19   R(16,27)                2.0804         -DE/DX =    0.0                 !
 ! R20   R(17,22)                1.0093         -DE/DX =    0.0                 !
 ! R21   R(20,23)                1.5097         -DE/DX =    0.0                 !
 ! R22   R(20,25)                1.3001         -DE/DX =    0.0                 !
 ! R23   R(21,22)                1.0121         -DE/DX =    0.0                 !
 ! R24   R(22,23)                1.4721         -DE/DX =    0.0                 !
 ! R25   R(22,27)                2.0225         -DE/DX =    0.0                 !
 ! R26   R(23,26)                1.0881         -DE/DX =    0.0                 !
 ! R27   R(24,25)                0.9637         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.2822         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             113.7343         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             123.1784         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            123.0512         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.3991         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              108.1748         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.9126         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.1392         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.3337         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.4015         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              109.3342         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              110.5581         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.0224         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.5238         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.719          -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.626          -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.4588         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.2733         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             113.9114         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             105.9251         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             111.0893         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            105.8342         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            110.2607         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.7982         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.5454         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           109.1857         -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           108.6602         -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           111.09           -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           110.5063         -DE/DX =    0.0                 !
 ! A29   A(20,16,27)           113.6861         -DE/DX =    0.0                 !
 ! A30   A(16,20,23)           122.2891         -DE/DX =    0.0                 !
 ! A31   A(16,20,25)           122.7314         -DE/DX =    0.0                 !
 ! A32   A(23,20,25)           114.9514         -DE/DX =    0.0                 !
 ! A33   A(17,22,21)           106.2032         -DE/DX =    0.0                 !
 ! A34   A(17,22,23)           110.4859         -DE/DX =    0.0                 !
 ! A35   A(17,22,27)           110.1326         -DE/DX =    0.0                 !
 ! A36   A(21,22,23)           110.1344         -DE/DX =    0.0                 !
 ! A37   A(21,22,27)           106.4756         -DE/DX =    0.0                 !
 ! A38   A(23,22,27)           113.1085         -DE/DX =    0.0                 !
 ! A39   A(15,23,20)           113.5384         -DE/DX =    0.0                 !
 ! A40   A(15,23,22)           113.6305         -DE/DX =    0.0                 !
 ! A41   A(15,23,26)           109.2545         -DE/DX =    0.0                 !
 ! A42   A(20,23,22)           107.394          -DE/DX =    0.0                 !
 ! A43   A(20,23,26)           104.7996         -DE/DX =    0.0                 !
 ! A44   A(22,23,26)           107.711          -DE/DX =    0.0                 !
 ! A45   A(20,25,24)           110.8506         -DE/DX =    0.0                 !
 ! A46   A(7,27,16)             90.6315         -DE/DX =    0.0                 !
 ! A47   A(7,27,28)             95.1681         -DE/DX =    0.0                 !
 ! A48   A(16,27,22)            80.1273         -DE/DX =    0.0                 !
 ! A49   A(16,27,28)           154.174          -DE/DX =    0.0                 !
 ! A50   A(22,27,28)            96.1045         -DE/DX =    0.0                 !
 ! A51   L(7,27,22,16,-1)      170.7588         -DE/DX =    0.0                 !
 ! A52   L(7,27,22,16,-2)      173.1491         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -42.2435         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -168.594          -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            77.0018         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           139.8865         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            13.536          -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -100.8682         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)         -176.9793         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)           0.8938         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            179.0309         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)             59.6132         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)            -61.0219         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)            -57.2913         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)           -176.709          -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)             62.6559         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)             62.3523         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)            -57.0655         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)           -177.7005         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)           -153.1691         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)            90.6806         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,27)           -28.1327         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)             80.329          -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)           -35.8213         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,27)          -154.6346         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)            -40.4172         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)          -156.5675         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,27)            84.6192         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,16)          -66.9687         -DE/DX =    0.0                 !
 ! D28   D(2,7,27,28)          138.2286         -DE/DX =    0.0                 !
 ! D29   D(9,7,27,16)           57.1946         -DE/DX =    0.0                 !
 ! D30   D(9,7,27,28)          -97.6081         -DE/DX =    0.0                 !
 ! D31   D(10,7,27,16)         171.7174         -DE/DX =    0.0                 !
 ! D32   D(10,7,27,28)          16.9147         -DE/DX =    0.0                 !
 ! D33   D(14,15,23,20)       -178.2639         -DE/DX =    0.0                 !
 ! D34   D(14,15,23,22)         58.6086         -DE/DX =    0.0                 !
 ! D35   D(14,15,23,26)        -61.6938         -DE/DX =    0.0                 !
 ! D36   D(18,15,23,20)         61.7443         -DE/DX =    0.0                 !
 ! D37   D(18,15,23,22)        -61.3833         -DE/DX =    0.0                 !
 ! D38   D(18,15,23,26)        178.3144         -DE/DX =    0.0                 !
 ! D39   D(19,15,23,20)        -58.9442         -DE/DX =    0.0                 !
 ! D40   D(19,15,23,22)        177.9283         -DE/DX =    0.0                 !
 ! D41   D(19,15,23,26)         57.6259         -DE/DX =    0.0                 !
 ! D42   D(27,16,20,23)         -0.8953         -DE/DX =    0.0                 !
 ! D43   D(27,16,20,25)        177.0771         -DE/DX =    0.0                 !
 ! D44   D(20,16,27,7)        -177.1547         -DE/DX =    0.0                 !
 ! D45   D(20,16,27,22)          9.6962         -DE/DX =    0.0                 !
 ! D46   D(20,16,27,28)        -73.8836         -DE/DX =    0.0                 !
 ! D47   D(16,20,23,15)       -138.7512         -DE/DX =    0.0                 !
 ! D48   D(16,20,23,22)        -12.265          -DE/DX =    0.0                 !
 ! D49   D(16,20,23,26)        102.0969         -DE/DX =    0.0                 !
 ! D50   D(25,20,23,15)         43.13           -DE/DX =    0.0                 !
 ! D51   D(25,20,23,22)        169.6162         -DE/DX =    0.0                 !
 ! D52   D(25,20,23,26)        -76.0219         -DE/DX =    0.0                 !
 ! D53   D(16,20,25,24)         -0.7983         -DE/DX =    0.0                 !
 ! D54   D(23,20,25,24)        177.3113         -DE/DX =    0.0                 !
 ! D55   D(17,22,23,15)        -90.2948         -DE/DX =    0.0                 !
 ! D56   D(17,22,23,20)        143.2734         -DE/DX =    0.0                 !
 ! D57   D(17,22,23,26)         30.8753         -DE/DX =    0.0                 !
 ! D58   D(21,22,23,15)         26.7217         -DE/DX =    0.0                 !
 ! D59   D(21,22,23,20)        -99.7101         -DE/DX =    0.0                 !
 ! D60   D(21,22,23,26)        147.8917         -DE/DX =    0.0                 !
 ! D61   D(27,22,23,15)        145.7251         -DE/DX =    0.0                 !
 ! D62   D(27,22,23,20)         19.2934         -DE/DX =    0.0                 !
 ! D63   D(27,22,23,26)        -93.1048         -DE/DX =    0.0                 !
 ! D64   D(17,22,27,16)       -140.4466         -DE/DX =    0.0                 !
 ! D65   D(17,22,27,28)         13.7442         -DE/DX =    0.0                 !
 ! D66   D(21,22,27,16)        104.823          -DE/DX =    0.0                 !
 ! D67   D(21,22,27,28)       -100.9862         -DE/DX =    0.0                 !
 ! D68   D(23,22,27,16)        -16.2732         -DE/DX =    0.0                 !
 ! D69   D(23,22,27,28)        137.9175         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   17       0.001 Angstoms.
 Leave Link  103 at Wed Jul 28 18:31:01 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.952920   -1.083857    0.887793
      2          6           0        2.384441   -0.863021   -0.545882
      3          6           0        3.895882   -0.841295   -0.725771
      4          1           0        4.130628   -0.696887   -1.774833
      5          1           0        4.331060   -1.778859   -0.401620
      6          1           0        4.344902   -0.034161   -0.153687
      7          7           0        1.725405    0.356460   -1.041067
      8          1           0        1.968281   -1.704114   -1.096235
      9          1           0        1.621810    0.299295   -2.044447
     10          1           0        2.308331    1.164967   -0.867803
     11          8           0        2.649676   -1.998994    1.512711
     12          1           0        2.304249   -2.131919    2.401664
     13          8           0        1.021639   -0.497097    1.398951
     14          1           0       -4.322011   -0.041996    1.642771
     15          6           0       -3.794165   -0.798253    1.072241
     16          8           0       -0.884570   -0.942640   -1.016317
     17          1           0       -2.192464    1.686040    0.861509
     18          1           0       -3.263491   -1.449459    1.761026
     19          1           0       -4.520984   -1.388609    0.527386
     20          6           0       -2.071480   -1.083642   -0.766393
     21          1           0       -1.676246    0.418271    1.721464
     22          7           0       -1.841178    0.743595    0.777327
     23          6           0       -2.831331   -0.117636    0.110315
     24          1           0       -2.252295   -2.605606   -1.844227
     25          8           0       -2.784383   -2.050714   -1.263097
     26          1           0       -3.395554    0.502454   -0.583327
     27         29           0       -0.043344    0.750951   -0.149116
     28         17           0        0.319364    2.995997    0.042736
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513408   0.000000
     3  C    2.537228   1.522264   0.000000
     4  H    3.461465   2.141749   1.084662   0.000000
     5  H    2.793056   2.156130   1.083272   1.759702   0.000000
     6  H    2.812138   2.164309   1.086446   1.764436   1.762280
     7  N    2.418011   1.471961   2.499000   2.726363   3.428982
     8  H    2.078779   1.087895   2.144143   2.480070   2.463900
     9  H    3.258953   2.044084   2.865529   2.712791   3.789147
    10  H    2.875004   2.054790   2.562339   2.758618   3.602065
    11  O    1.308994   2.366134   2.811423   3.833621   2.557377
    12  H    1.874479   3.210072   3.738964   4.778923   3.477214
    13  O    1.213612   2.402812   3.590848   4.447318   3.979602
    14  H    6.405484   7.102168   8.589683   9.140898   9.059353
    15  C    5.757133   6.387307   7.897565   8.421309   8.315836
    16  O    3.420077   3.303646   4.790345   5.078184   5.317885
    17  H    4.985703   5.424622   6.780475   7.253285   7.493823
    18  H    5.301617   6.129019   7.603331   8.230532   7.903338
    19  H    6.491087   7.008070   8.527227   8.979370   8.909211
    20  C    4.351107   4.466826   5.972420   6.295449   6.450496
    21  H    4.015251   4.824080   6.214827   6.869313   6.739628
    22  N    4.212715   4.710409   6.138815   6.652141   6.771205
    23  C    4.942379   5.309470   6.817487   7.235896   7.370318
    24  H    5.240561   5.120705   6.493367   6.662562   6.790080
    25  O    5.291803   5.351799   6.810092   7.064849   7.172557
    26  H    5.769467   5.939214   7.415591   7.713723   8.058409
    27  Cu   2.902891   2.942188   4.287806   4.707572   5.059556
    28  Cl   4.475247   4.416223   5.301594   5.609517   6.252231
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.793170   0.000000
     8  H    3.053763   2.075572   0.000000
     9  H    3.331876   1.010332   2.243389   0.000000
    10  H    2.468906   1.011686   2.898179   1.614060   0.000000
    11  O    3.084030   3.595027   2.712537   4.357983   3.974169
    12  H    3.885186   4.287131   3.539943   5.113162   4.643156
    13  O    3.697171   2.679092   2.928989   3.584890   3.091312
    14  H    8.851142   6.628197   7.059219   7.002933   7.191744
    15  C    8.266266   6.022049   6.223235   6.344379   6.697646
    16  O    5.377438   2.915517   2.953809   2.980167   3.828665
    17  H    6.835706   4.553820   5.712942   4.991626   4.849659
    18  H    7.972255   6.000179   5.966593   6.434744   6.692620
    19  H    8.994573   6.672532   6.696735   6.870027   7.423399
    20  C    6.530450   4.070095   4.100421   4.145640   4.924355
    21  H    6.322588   4.382536   5.072132   5.007336   4.810271
    22  N    6.303910   4.022057   4.900357   4.489109   4.483574
    23  C    7.181573   4.723800   5.197014   4.964605   5.386828
    24  H    7.279647   5.024042   4.380119   4.846363   5.997494
    25  O    7.491594   5.116832   4.768206   5.054462   6.035942
    26  H    7.770921   5.143448   5.822606   5.229731   5.749274
    27  Cu   4.457929   2.019819   3.312252   2.563008   2.493651
    28  Cl   5.042360   3.180996   5.109523   3.650328   2.852672
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962926   0.000000
    13  O    2.217913   2.307199   0.000000
    14  H    7.242318   6.989351   5.368535   0.000000
    15  C    6.569542   6.382530   4.836259   1.084459   0.000000
    16  O    4.472444   4.823437   3.108964   4.438233   3.584504
    17  H    6.119629   6.096665   3.922422   2.851570   2.963371
    18  H    5.943836   5.645875   4.404592   1.765050   1.086329
    19  H    7.263732   7.116828   5.681117   1.759841   1.083353
    20  C    5.321795   5.502952   3.821013   3.457454   2.535678
    21  H    4.959874   4.776032   2.867141   2.686654   2.527251
    22  N    5.313224   5.300153   3.181424   2.742386   2.505679
    23  C    5.962186   5.973425   4.080436   2.139222   1.521706
    24  H    5.972129   6.246124   5.067806   4.797393   3.761605
    25  O    6.102194   6.271463   4.897553   3.852703   2.835863
    26  H    6.869892   6.952542   4.943695   2.471894   2.142810
    27  Cu   4.192401   4.508727   2.255732   4.706020   4.237972
    28  Cl   5.704482   5.983296   3.812376   5.773377   5.690108
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.485222   0.000000
    18  H    3.691851   3.433305   0.000000
    19  H    3.975603   3.871320   1.762629   0.000000
    20  C    1.221106   3.214940   2.818255   2.786923   0.000000
    21  H    3.158207   1.616552   2.451392   3.575356   2.932811
    22  N    2.641145   1.009302   2.792870   3.433676   2.403104
    23  C    2.395790   2.055649   2.164570   2.155052   1.509688
    24  H    2.306852   5.073738   3.918807   3.500369   1.873712
    25  O    2.213147   4.339084   3.120316   2.580697   1.300067
    26  H    2.929303   2.221677   3.053424   2.465035   2.074219
    27  Cu   2.080372   2.552346   4.342787   5.008457   2.803587
    28  Cl   4.252517   2.948840   5.962503   6.548941   4.797319
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012142   0.000000
    23  C    2.053587   1.472083   0.000000
    24  H    4.710606   4.273022   3.216444   0.000000
    25  O    4.028828   3.586242   2.371761   0.963709   0.000000
    26  H    2.876658   2.079811   1.088117   3.543578   2.711879
    27  Cu   2.505218   2.022513   2.931659   4.361117   4.074748
    28  Cl   3.666778   3.206381   4.430142   6.446085   6.066937
                   26         27         28
    26  H    0.000000
    27  Cu   3.389336   0.000000
    28  Cl   4.517778   2.282234   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.94D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.952931   -1.084439    0.887664
      2          6           0        2.384541   -0.862912   -0.545878
      3          6           0        3.895993   -0.841167   -0.725672
      4          1           0        4.130803   -0.696250   -1.774651
      5          1           0        4.331110   -1.778910   -0.401963
      6          1           0        4.345018   -0.034337   -0.153164
      7          7           0        1.725587    0.356843   -1.040495
      8          1           0        1.968373   -1.703714   -1.096671
      9          1           0        1.622046    0.300180   -2.043909
     10          1           0        2.308541    1.165238   -0.866799
     11          8           0        2.649610   -1.999917    1.512167
     12          1           0        2.304129   -2.133267    2.401035
     13          8           0        1.021648   -0.497890    1.399061
     14          1           0       -4.321995   -0.042666    1.642812
     15          6           0       -3.794152   -0.798664    1.071936
     16          8           0       -0.884447   -0.942149   -1.016532
     17          1           0       -2.192326    1.685660    0.862523
     18          1           0       -3.263545   -1.450235    1.760428
     19          1           0       -4.520968   -1.388718    0.526749
     20          6           0       -2.071378   -1.083221   -0.766744
     21          1           0       -1.676213    0.417441    1.721878
     22          7           0       -1.841078    0.743241    0.777894
     23          6           0       -2.831234   -0.117615    0.110401
     24          1           0       -2.252203   -2.604643   -1.845341
     25          8           0       -2.784298   -2.050014   -1.263966
     26          1           0       -3.395390    0.502845   -0.582965
     27         29           0       -0.043193    0.750974   -0.148447
     28         17           0        0.319607    2.995907    0.044537
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6385979      0.3810389      0.2954818
 Leave Link  202 at Wed Jul 28 18:31:01 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41854-102.75027 -39.82017 -34.88899 -34.87313
 Alpha  occ. eigenvalues --  -34.84942 -19.80034 -19.78994 -19.76018 -19.74353
 Alpha  occ. eigenvalues --  -14.87866 -14.87580 -10.79470 -10.78296 -10.68250
 Alpha  occ. eigenvalues --  -10.67746 -10.60768 -10.60471  -9.82821  -7.47892
 Alpha  occ. eigenvalues --   -7.47574  -7.47561  -4.80189  -3.26099  -3.22997
 Alpha  occ. eigenvalues --   -3.18186  -1.32102  -1.30759  -1.22375  -1.20939
 Alpha  occ. eigenvalues --   -1.08801  -1.08470  -0.91172  -0.90592  -0.86859
 Alpha  occ. eigenvalues --   -0.81023  -0.80303  -0.74238  -0.73337  -0.67017
 Alpha  occ. eigenvalues --   -0.66142  -0.65288  -0.63635  -0.63457  -0.60767
 Alpha  occ. eigenvalues --   -0.59199  -0.58721  -0.58229  -0.57163  -0.56424
 Alpha  occ. eigenvalues --   -0.54706  -0.54356  -0.53711  -0.53428  -0.52521
 Alpha  occ. eigenvalues --   -0.51732  -0.50719  -0.50372  -0.48319  -0.47744
 Alpha  occ. eigenvalues --   -0.45761  -0.45351  -0.44704  -0.43489  -0.42926
 Alpha  occ. eigenvalues --   -0.42526  -0.40973  -0.39589  -0.34631  -0.34529
 Alpha  occ. eigenvalues --   -0.34376
 Alpha virt. eigenvalues --   -0.00852   0.00463   0.01245   0.01725   0.01906
 Alpha virt. eigenvalues --    0.02798   0.03542   0.03966   0.04338   0.04832
 Alpha virt. eigenvalues --    0.05210   0.05954   0.06034   0.06552   0.06660
 Alpha virt. eigenvalues --    0.06885   0.08071   0.08817   0.09454   0.09839
 Alpha virt. eigenvalues --    0.10369   0.10792   0.11342   0.11666   0.12123
 Alpha virt. eigenvalues --    0.12454   0.12865   0.13305   0.13481   0.14398
 Alpha virt. eigenvalues --    0.14534   0.14978   0.15625   0.16045   0.16297
 Alpha virt. eigenvalues --    0.16544   0.16662   0.16943   0.17117   0.17511
 Alpha virt. eigenvalues --    0.18102   0.18573   0.18645   0.19091   0.19349
 Alpha virt. eigenvalues --    0.19832   0.20463   0.20985   0.21557   0.21696
 Alpha virt. eigenvalues --    0.22330   0.23013   0.23693   0.24253   0.24561
 Alpha virt. eigenvalues --    0.24887   0.25384   0.25609   0.26289   0.27443
 Alpha virt. eigenvalues --    0.27841   0.28337   0.28714   0.29239   0.29906
 Alpha virt. eigenvalues --    0.30118   0.30820   0.31107   0.31897   0.32253
 Alpha virt. eigenvalues --    0.32892   0.33054   0.33362   0.33755   0.34367
 Alpha virt. eigenvalues --    0.35245   0.35941   0.36517   0.37137   0.37670
 Alpha virt. eigenvalues --    0.38614   0.38685   0.39266   0.39804   0.41332
 Alpha virt. eigenvalues --    0.41751   0.42594   0.43117   0.43603   0.44187
 Alpha virt. eigenvalues --    0.44601   0.45269   0.46208   0.46593   0.47267
 Alpha virt. eigenvalues --    0.47843   0.48819   0.51290   0.52529   0.54519
 Alpha virt. eigenvalues --    0.55573   0.56663   0.58414   0.59114   0.61107
 Alpha virt. eigenvalues --    0.63966   0.66949   0.69876   0.74545   0.74960
 Alpha virt. eigenvalues --    0.75840   0.78318   0.78609   0.79763   0.80154
 Alpha virt. eigenvalues --    0.81112   0.81244   0.82786   0.84012   0.85591
 Alpha virt. eigenvalues --    0.86092   0.87746   0.87951   0.88565   0.90700
 Alpha virt. eigenvalues --    0.91534   0.94483   0.95239   0.96236   0.97776
 Alpha virt. eigenvalues --    1.00211   1.00950   1.02165   1.04371   1.05475
 Alpha virt. eigenvalues --    1.05580   1.07240   1.08393   1.09299   1.10347
 Alpha virt. eigenvalues --    1.10891   1.11514   1.11985   1.13144   1.14557
 Alpha virt. eigenvalues --    1.16568   1.17247   1.18077   1.19850   1.20288
 Alpha virt. eigenvalues --    1.21444   1.22320   1.23083   1.24220   1.25891
 Alpha virt. eigenvalues --    1.26122   1.28980   1.29134   1.31635   1.31751
 Alpha virt. eigenvalues --    1.33408   1.34210   1.35926   1.37760   1.38898
 Alpha virt. eigenvalues --    1.40423   1.42566   1.43859   1.45945   1.46850
 Alpha virt. eigenvalues --    1.47864   1.47916   1.50952   1.53121   1.54226
 Alpha virt. eigenvalues --    1.54901   1.58691   1.61187   1.64442   1.64970
 Alpha virt. eigenvalues --    1.65679   1.67075   1.70125   1.70397   1.71401
 Alpha virt. eigenvalues --    1.75748   1.77527   1.79575   1.80720   1.82310
 Alpha virt. eigenvalues --    1.83516   1.86465   1.89501   1.90160   1.93223
 Alpha virt. eigenvalues --    1.94007   1.94702   1.98182   1.98559   1.99291
 Alpha virt. eigenvalues --    2.00821   2.02596   2.05705   2.06494   2.08083
 Alpha virt. eigenvalues --    2.09489   2.13081   2.13877   2.14864   2.15328
 Alpha virt. eigenvalues --    2.15819   2.16550   2.18010   2.18426   2.19687
 Alpha virt. eigenvalues --    2.23984   2.25499   2.25797   2.27249   2.27896
 Alpha virt. eigenvalues --    2.30099   2.32159   2.35494   2.38152   2.39805
 Alpha virt. eigenvalues --    2.40676   2.41562   2.42570   2.43352   2.44478
 Alpha virt. eigenvalues --    2.46387   2.46409   2.48869   2.49324   2.51246
 Alpha virt. eigenvalues --    2.52255   2.55247   2.55490   2.56561   2.58872
 Alpha virt. eigenvalues --    2.61053   2.62279   2.63031   2.63180   2.63714
 Alpha virt. eigenvalues --    2.64499   2.65488   2.68095   2.69840   2.71593
 Alpha virt. eigenvalues --    2.73838   2.74739   2.76990   2.78803   2.81064
 Alpha virt. eigenvalues --    2.82128   2.82730   2.83716   2.85300   2.86164
 Alpha virt. eigenvalues --    2.87245   2.88515   2.90866   2.95108   2.97564
 Alpha virt. eigenvalues --    2.98715   2.99569   3.02225   3.02704   3.03198
 Alpha virt. eigenvalues --    3.04270   3.04452   3.06294   3.11808   3.12999
 Alpha virt. eigenvalues --    3.17005   3.18606   3.23887   3.25756   3.37495
 Alpha virt. eigenvalues --    3.38347   3.41114   3.41360   3.48920   3.50865
 Alpha virt. eigenvalues --    3.53942   3.54334   3.61043   3.61273   3.62904
 Alpha virt. eigenvalues --    3.63277   3.66858   3.67698   3.69426   3.71502
 Alpha virt. eigenvalues --    4.02101   4.12604   4.18665   4.46670   4.50350
 Alpha virt. eigenvalues --    4.53110   4.59787   4.62761   4.65408   4.68018
 Alpha virt. eigenvalues --    4.70516   4.72108   4.88968   4.91059   4.96721
 Alpha virt. eigenvalues --    5.02235  40.60274
  Beta  occ. eigenvalues -- -325.41812-102.74955 -39.79168 -34.84962 -34.84501
  Beta  occ. eigenvalues --  -34.84058 -19.80029 -19.78994 -19.75866 -19.74338
  Beta  occ. eigenvalues --  -14.87660 -14.87373 -10.79473 -10.78293 -10.68254
  Beta  occ. eigenvalues --  -10.67750 -10.60763 -10.60465  -9.82750  -7.47652
  Beta  occ. eigenvalues --   -7.47532  -7.47520  -4.73729  -3.15866  -3.15131
  Beta  occ. eigenvalues --   -3.14437  -1.32010  -1.30749  -1.22160  -1.20914
  Beta  occ. eigenvalues --   -1.08441  -1.08125  -0.91062  -0.90484  -0.86282
  Beta  occ. eigenvalues --   -0.80982  -0.80281  -0.74129  -0.73278  -0.66247
  Beta  occ. eigenvalues --   -0.65953  -0.65060  -0.63477  -0.60790  -0.59664
  Beta  occ. eigenvalues --   -0.58553  -0.57819  -0.56738  -0.56055  -0.53677
  Beta  occ. eigenvalues --   -0.53599  -0.52092  -0.51859  -0.51262  -0.50695
  Beta  occ. eigenvalues --   -0.50041  -0.49807  -0.48506  -0.47389  -0.45698
  Beta  occ. eigenvalues --   -0.45312  -0.44454  -0.43783  -0.43362  -0.42002
  Beta  occ. eigenvalues --   -0.41265  -0.39668  -0.37414  -0.34280  -0.34133
  Beta virt. eigenvalues --   -0.03856  -0.00805   0.00486   0.01261   0.01731
  Beta virt. eigenvalues --    0.01927   0.02809   0.03589   0.03974   0.04356
  Beta virt. eigenvalues --    0.04845   0.05243   0.05962   0.06085   0.06564
  Beta virt. eigenvalues --    0.06673   0.06892   0.08085   0.08939   0.09472
  Beta virt. eigenvalues --    0.09861   0.10394   0.10802   0.11355   0.11677
  Beta virt. eigenvalues --    0.12138   0.12467   0.12905   0.13335   0.13491
  Beta virt. eigenvalues --    0.14415   0.14572   0.15052   0.15685   0.16068
  Beta virt. eigenvalues --    0.16371   0.16596   0.16712   0.16998   0.17138
  Beta virt. eigenvalues --    0.17529   0.18166   0.18599   0.18684   0.19106
  Beta virt. eigenvalues --    0.19394   0.19862   0.20491   0.21001   0.21597
  Beta virt. eigenvalues --    0.21788   0.22370   0.23044   0.23760   0.24323
  Beta virt. eigenvalues --    0.24611   0.24997   0.25532   0.25641   0.26310
  Beta virt. eigenvalues --    0.27486   0.27875   0.28379   0.28765   0.29271
  Beta virt. eigenvalues --    0.29998   0.30232   0.30874   0.31148   0.31923
  Beta virt. eigenvalues --    0.32328   0.32940   0.33116   0.33386   0.33792
  Beta virt. eigenvalues --    0.34395   0.35277   0.35998   0.36596   0.37208
  Beta virt. eigenvalues --    0.37735   0.38667   0.38832   0.39402   0.39828
  Beta virt. eigenvalues --    0.41402   0.41887   0.42660   0.43157   0.43641
  Beta virt. eigenvalues --    0.44231   0.44636   0.45346   0.46266   0.46704
  Beta virt. eigenvalues --    0.47322   0.47886   0.48885   0.51427   0.52642
  Beta virt. eigenvalues --    0.54688   0.55654   0.56768   0.58509   0.59205
  Beta virt. eigenvalues --    0.61347   0.64495   0.67071   0.70223   0.74655
  Beta virt. eigenvalues --    0.75020   0.75910   0.78390   0.78690   0.79830
  Beta virt. eigenvalues --    0.80189   0.81193   0.81290   0.82891   0.84096
  Beta virt. eigenvalues --    0.85625   0.86186   0.87777   0.88008   0.88888
  Beta virt. eigenvalues --    0.90846   0.91623   0.94566   0.95350   0.96356
  Beta virt. eigenvalues --    0.97976   1.00340   1.01256   1.02364   1.04583
  Beta virt. eigenvalues --    1.05595   1.05772   1.07414   1.08463   1.09336
  Beta virt. eigenvalues --    1.10519   1.11043   1.11625   1.12071   1.13254
  Beta virt. eigenvalues --    1.14960   1.16651   1.17341   1.18300   1.20005
  Beta virt. eigenvalues --    1.20424   1.21497   1.22372   1.23140   1.24264
  Beta virt. eigenvalues --    1.26010   1.26169   1.29082   1.29162   1.31687
  Beta virt. eigenvalues --    1.31819   1.33500   1.34284   1.35980   1.37833
  Beta virt. eigenvalues --    1.39003   1.40512   1.42699   1.44268   1.45997
  Beta virt. eigenvalues --    1.46928   1.47916   1.47951   1.51009   1.53161
  Beta virt. eigenvalues --    1.54289   1.55069   1.58819   1.61243   1.64526
  Beta virt. eigenvalues --    1.65067   1.65822   1.67206   1.70233   1.70503
  Beta virt. eigenvalues --    1.71524   1.76026   1.77811   1.79676   1.80823
  Beta virt. eigenvalues --    1.82517   1.83592   1.86581   1.89644   1.90279
  Beta virt. eigenvalues --    1.93323   1.94151   1.94828   1.98266   1.98710
  Beta virt. eigenvalues --    1.99345   2.00916   2.02725   2.05926   2.06650
  Beta virt. eigenvalues --    2.08178   2.09877   2.13321   2.13991   2.14939
  Beta virt. eigenvalues --    2.15397   2.15879   2.16813   2.18140   2.18590
  Beta virt. eigenvalues --    2.19923   2.24174   2.25581   2.25912   2.27284
  Beta virt. eigenvalues --    2.27939   2.30886   2.32330   2.35662   2.38565
  Beta virt. eigenvalues --    2.40125   2.40873   2.41715   2.42704   2.43605
  Beta virt. eigenvalues --    2.44813   2.46482   2.46931   2.49037   2.49592
  Beta virt. eigenvalues --    2.51637   2.52542   2.55607   2.55944   2.56835
  Beta virt. eigenvalues --    2.59290   2.61331   2.62908   2.63328   2.63398
  Beta virt. eigenvalues --    2.64283   2.64859   2.66068   2.68921   2.70023
  Beta virt. eigenvalues --    2.71790   2.74050   2.74959   2.77232   2.78917
  Beta virt. eigenvalues --    2.81427   2.82382   2.83185   2.83980   2.85446
  Beta virt. eigenvalues --    2.86259   2.87505   2.88689   2.92744   2.96037
  Beta virt. eigenvalues --    2.98176   2.98883   2.99792   3.02804   3.03170
  Beta virt. eigenvalues --    3.03335   3.04434   3.05374   3.07008   3.11994
  Beta virt. eigenvalues --    3.13278   3.17035   3.18683   3.24042   3.25786
  Beta virt. eigenvalues --    3.37597   3.38405   3.41123   3.41384   3.49046
  Beta virt. eigenvalues --    3.50949   3.54007   3.54365   3.61056   3.61287
  Beta virt. eigenvalues --    3.62916   3.63287   3.66882   3.67725   3.69508
  Beta virt. eigenvalues --    3.71586   4.02742   4.14186   4.20382   4.46739
  Beta virt. eigenvalues --    4.50411   4.53142   4.59942   4.62793   4.65564
  Beta virt. eigenvalues --    4.68049   4.70572   4.72212   4.89008   4.91114
  Beta virt. eigenvalues --    4.96825   5.02315  40.62200
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.074064  -1.475415  -0.001051  -0.014775   0.038554  -0.014280
     2  C   -1.475415   8.363896  -0.344237  -0.040965  -0.155133  -0.028425
     3  C   -0.001051  -0.344237   5.651090   0.436973   0.473414   0.397709
     4  H   -0.014775  -0.040965   0.436973   0.522291  -0.023654  -0.032203
     5  H    0.038554  -0.155133   0.473414  -0.023654   0.511361  -0.030130
     6  H   -0.014280  -0.028425   0.397709  -0.032203  -0.030130   0.519222
     7  N    0.262270  -0.402631   0.021702  -0.023164   0.022528  -0.003351
     8  H   -0.030592   0.381211  -0.043683  -0.010695  -0.008627   0.009155
     9  H    0.019740  -0.074618   0.003414  -0.001875  -0.000574   0.003546
    10  H    0.033637  -0.083131  -0.006071  -0.005031   0.000962   0.003903
    11  O    0.283346  -0.099909  -0.025347   0.001632   0.007590  -0.006357
    12  H    0.008823  -0.011594   0.004200  -0.000143  -0.000286   0.000270
    13  O    0.552670  -0.175482  -0.023970  -0.000615  -0.000863   0.000340
    14  H    0.000632  -0.000595   0.000067  -0.000004   0.000003  -0.000002
    15  C   -0.015381   0.006513  -0.002980   0.000095  -0.000108   0.000039
    16  O   -0.022141   0.057855   0.003195   0.000512  -0.000150   0.000189
    17  H    0.004710  -0.003968  -0.000419   0.000001  -0.000020   0.000047
    18  H   -0.001216  -0.000539   0.000179  -0.000014   0.000017  -0.000011
    19  H    0.000213   0.000248  -0.000033   0.000007  -0.000001   0.000002
    20  C    0.021924  -0.003415  -0.024425  -0.000029   0.000217   0.000219
    21  H   -0.005183   0.009468  -0.000888   0.000102  -0.000031   0.000091
    22  N    0.035212  -0.006245  -0.004126   0.000414  -0.000288   0.000660
    23  C   -0.008724   0.011450   0.016248  -0.000283   0.000340  -0.000213
    24  H    0.000830  -0.002335  -0.001473   0.000036  -0.000024  -0.000005
    25  O    0.000834  -0.005840  -0.001530   0.000003  -0.000039  -0.000011
    26  H    0.000502  -0.000726   0.000662  -0.000045   0.000011   0.000011
    27  Cu  -0.324572   0.241864  -0.071565   0.012540  -0.013958   0.004532
    28  Cl  -0.018440   0.017324  -0.003197   0.000087   0.000246  -0.001459
               7          8          9         10         11         12
     1  C    0.262270  -0.030592   0.019740   0.033637   0.283346   0.008823
     2  C   -0.402631   0.381211  -0.074618  -0.083131  -0.099909  -0.011594
     3  C    0.021702  -0.043683   0.003414  -0.006071  -0.025347   0.004200
     4  H   -0.023164  -0.010695  -0.001875  -0.005031   0.001632  -0.000143
     5  H    0.022528  -0.008627  -0.000574   0.000962   0.007590  -0.000286
     6  H   -0.003351   0.009155   0.003546   0.003903  -0.006357   0.000270
     7  N    7.079052  -0.020745   0.356360   0.353531   0.005077   0.005619
     8  H   -0.020745   0.492458  -0.004070   0.006489  -0.004951   0.000076
     9  H    0.356360  -0.004070   0.329242  -0.016453   0.000200   0.000327
    10  H    0.353531   0.006489  -0.016453   0.324409   0.000542   0.000129
    11  O    0.005077  -0.004951   0.000200   0.000542   8.158881   0.236158
    12  H    0.005619   0.000076   0.000327   0.000129   0.236158   0.313779
    13  O    0.004502  -0.002385   0.004757   0.000038  -0.121654   0.003450
    14  H    0.000438  -0.000071   0.000072   0.000007  -0.000014   0.000010
    15  C   -0.010885   0.000509  -0.000340  -0.000792   0.000479  -0.000233
    16  O   -0.011948   0.004257  -0.007596   0.001751  -0.000960   0.000190
    17  H    0.000340   0.000312  -0.000079  -0.000089   0.000180   0.000170
    18  H    0.000813  -0.000191   0.000173   0.000016   0.000033  -0.000011
    19  H   -0.000330   0.000024  -0.000048  -0.000051   0.000029  -0.000001
    20  C   -0.009867   0.007623  -0.003695  -0.001190   0.004555   0.000500
    21  H   -0.001858   0.000595  -0.000375   0.000107  -0.000880  -0.000393
    22  N    0.009537   0.004326  -0.000824  -0.003072  -0.000072   0.000201
    23  C    0.018111  -0.015032   0.006682  -0.001617  -0.002386  -0.000653
    24  H   -0.001073  -0.000533  -0.000281   0.000109   0.000077  -0.000004
    25  O   -0.002251   0.001104  -0.000662   0.000221  -0.000027  -0.000058
    26  H    0.003645  -0.000141   0.000713   0.000160  -0.000004   0.000033
    27  Cu  -0.178697   0.013123  -0.010168  -0.024670   0.001233  -0.000765
    28  Cl  -0.034380  -0.001766  -0.002953   0.012217  -0.000803  -0.000638
              13         14         15         16         17         18
     1  C    0.552670   0.000632  -0.015381  -0.022141   0.004710  -0.001216
     2  C   -0.175482  -0.000595   0.006513   0.057855  -0.003968  -0.000539
     3  C   -0.023970   0.000067  -0.002980   0.003195  -0.000419   0.000179
     4  H   -0.000615  -0.000004   0.000095   0.000512   0.000001  -0.000014
     5  H   -0.000863   0.000003  -0.000108  -0.000150  -0.000020   0.000017
     6  H    0.000340  -0.000002   0.000039   0.000189   0.000047  -0.000011
     7  N    0.004502   0.000438  -0.010885  -0.011948   0.000340   0.000813
     8  H   -0.002385  -0.000071   0.000509   0.004257   0.000312  -0.000191
     9  H    0.004757   0.000072  -0.000340  -0.007596  -0.000079   0.000173
    10  H    0.000038   0.000007  -0.000792   0.001751  -0.000089   0.000016
    11  O   -0.121654  -0.000014   0.000479  -0.000960   0.000180   0.000033
    12  H    0.003450   0.000010  -0.000233   0.000190   0.000170  -0.000011
    13  O    8.053819   0.000442  -0.000192  -0.015313   0.000473  -0.000210
    14  H    0.000442   0.517708   0.439326  -0.000684  -0.001329  -0.034204
    15  C   -0.000192   0.439326   5.405754  -0.017605  -0.007074   0.370069
    16  O   -0.015313  -0.000684  -0.017605   8.105552   0.003036  -0.000011
    17  H    0.000473  -0.001329  -0.007074   0.003036   0.320930   0.003441
    18  H   -0.000210  -0.034204   0.370069  -0.000011   0.003441   0.520815
    19  H   -0.000031  -0.021601   0.458804  -0.001640  -0.001539  -0.031137
    20  C   -0.034998  -0.037632   0.112150   0.379118   0.021770  -0.003627
    21  H    0.000949  -0.007052   0.015448   0.008542  -0.016983   0.001643
    22  N   -0.021592  -0.016787   0.029760   0.004301   0.341195  -0.010558
    23  C    0.036064  -0.023525  -0.126198  -0.120689  -0.061323  -0.012260
    24  H   -0.000272  -0.000209   0.007180  -0.007443   0.000429  -0.000183
    25  O   -0.000081   0.000930  -0.035214  -0.114278  -0.000281  -0.006682
    26  H    0.000497  -0.012025  -0.062585  -0.000876   0.000146   0.010142
    27  Cu   0.161459   0.009776  -0.066349   0.168227  -0.008764   0.013483
    28  Cl  -0.015129   0.000763   0.005896  -0.003968   0.000181  -0.000123
              19         20         21         22         23         24
     1  C    0.000213   0.021924  -0.005183   0.035212  -0.008724   0.000830
     2  C    0.000248  -0.003415   0.009468  -0.006245   0.011450  -0.002335
     3  C   -0.000033  -0.024425  -0.000888  -0.004126   0.016248  -0.001473
     4  H    0.000007  -0.000029   0.000102   0.000414  -0.000283   0.000036
     5  H   -0.000001   0.000217  -0.000031  -0.000288   0.000340  -0.000024
     6  H    0.000002   0.000219   0.000091   0.000660  -0.000213  -0.000005
     7  N   -0.000330  -0.009867  -0.001858   0.009537   0.018111  -0.001073
     8  H    0.000024   0.007623   0.000595   0.004326  -0.015032  -0.000533
     9  H   -0.000048  -0.003695  -0.000375  -0.000824   0.006682  -0.000281
    10  H   -0.000051  -0.001190   0.000107  -0.003072  -0.001617   0.000109
    11  O    0.000029   0.004555  -0.000880  -0.000072  -0.002386   0.000077
    12  H   -0.000001   0.000500  -0.000393   0.000201  -0.000653  -0.000004
    13  O   -0.000031  -0.034998   0.000949  -0.021592   0.036064  -0.000272
    14  H   -0.021601  -0.037632  -0.007052  -0.016787  -0.023525  -0.000209
    15  C    0.458804   0.112150   0.015448   0.029760  -0.126198   0.007180
    16  O   -0.001640   0.379118   0.008542   0.004301  -0.120689  -0.007443
    17  H   -0.001539   0.021770  -0.016983   0.341195  -0.061323   0.000429
    18  H   -0.031137  -0.003627   0.001643  -0.010558  -0.012260  -0.000183
    19  H    0.509809   0.038622   0.002317   0.019735  -0.132054  -0.000321
    20  C    0.038622   6.182824   0.069008   0.295170  -1.593824   0.003246
    21  H    0.002317   0.069008   0.341841   0.372160  -0.135306   0.000300
    22  N    0.019735   0.295170   0.372160   7.149330  -0.324998   0.004741
    23  C   -0.132054  -1.593824  -0.135306  -0.324998   8.096505  -0.006659
    24  H   -0.000321   0.003246   0.000300   0.004741  -0.006659   0.311006
    25  O    0.006542   0.364534   0.001655   0.008779  -0.129437   0.238359
    26  H   -0.008783  -0.012268   0.004599  -0.035620   0.376606  -0.000841
    27  Cu  -0.016353  -0.612131  -0.061535  -0.299930   0.395120   0.002002
    28  Cl  -0.000030  -0.037422  -0.008219  -0.009859   0.035625  -0.000245
              25         26         27         28
     1  C    0.000834   0.000502  -0.324572  -0.018440
     2  C   -0.005840  -0.000726   0.241864   0.017324
     3  C   -0.001530   0.000662  -0.071565  -0.003197
     4  H    0.000003  -0.000045   0.012540   0.000087
     5  H   -0.000039   0.000011  -0.013958   0.000246
     6  H   -0.000011   0.000011   0.004532  -0.001459
     7  N   -0.002251   0.003645  -0.178697  -0.034380
     8  H    0.001104  -0.000141   0.013123  -0.001766
     9  H   -0.000662   0.000713  -0.010168  -0.002953
    10  H    0.000221   0.000160  -0.024670   0.012217
    11  O   -0.000027  -0.000004   0.001233  -0.000803
    12  H   -0.000058   0.000033  -0.000765  -0.000638
    13  O   -0.000081   0.000497   0.161459  -0.015129
    14  H    0.000930  -0.012025   0.009776   0.000763
    15  C   -0.035214  -0.062585  -0.066349   0.005896
    16  O   -0.114278  -0.000876   0.168227  -0.003968
    17  H   -0.000281   0.000146  -0.008764   0.000181
    18  H   -0.006682   0.010142   0.013483  -0.000123
    19  H    0.006542  -0.008783  -0.016353  -0.000030
    20  C    0.364534  -0.012268  -0.612131  -0.037422
    21  H    0.001655   0.004599  -0.061535  -0.008219
    22  N    0.008779  -0.035620  -0.299930  -0.009859
    23  C   -0.129437   0.376606   0.395120   0.035625
    24  H    0.238359  -0.000841   0.002002  -0.000245
    25  O    8.089245  -0.000140   0.010787  -0.000249
    26  H   -0.000140   0.486046   0.022846  -0.002034
    27  Cu   0.010787   0.022846  29.383970   0.126902
    28  Cl  -0.000249  -0.002034   0.126902  17.474214
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.076925   0.084559  -0.013667   0.000126  -0.003714   0.001582
     2  C    0.084559  -0.101774   0.022283   0.000042   0.003837  -0.001365
     3  C   -0.013667   0.022283  -0.005088   0.000057  -0.000483  -0.000115
     4  H    0.000126   0.000042   0.000057  -0.000136   0.000071   0.000006
     5  H   -0.003714   0.003837  -0.000483   0.000071   0.000301   0.000257
     6  H    0.001582  -0.001365  -0.000115   0.000006   0.000257  -0.000273
     7  N   -0.014917   0.013679  -0.006574  -0.000050  -0.000356   0.000340
     8  H    0.005094  -0.006048   0.001456  -0.000011   0.000346  -0.000070
     9  H   -0.001219   0.001475  -0.000454   0.000092  -0.000044  -0.000002
    10  H   -0.001254   0.001728  -0.000172   0.000049  -0.000036   0.000043
    11  O   -0.000737   0.001312  -0.000362  -0.000004  -0.000079   0.000000
    12  H   -0.001568   0.001587  -0.000244  -0.000002  -0.000084   0.000028
    13  O    0.010435  -0.009433   0.001808   0.000067   0.000160  -0.000140
    14  H    0.000097  -0.000073   0.000004   0.000000   0.000000   0.000000
    15  C   -0.001120   0.000895  -0.000025   0.000002  -0.000010   0.000006
    16  O    0.002062  -0.002968   0.001099   0.000010  -0.000001   0.000005
    17  H    0.000066  -0.000045   0.000014   0.000000   0.000001  -0.000002
    18  H    0.000509  -0.000395   0.000028   0.000000   0.000003  -0.000002
    19  H   -0.000299   0.000215  -0.000012   0.000000  -0.000001   0.000001
    20  C   -0.019541   0.017193  -0.001217   0.000024  -0.000172   0.000121
    21  H   -0.001518   0.001223  -0.000128  -0.000002  -0.000006   0.000005
    22  N   -0.006116   0.006551  -0.000990  -0.000004  -0.000031   0.000032
    23  C    0.017886  -0.015729   0.000847  -0.000028   0.000141  -0.000115
    24  H   -0.000383   0.000344  -0.000022   0.000000  -0.000005   0.000002
    25  O   -0.000165   0.000149   0.000039   0.000001  -0.000003   0.000002
    26  H    0.000548  -0.000482   0.000029   0.000000   0.000004  -0.000004
    27  Cu   0.025239  -0.025119   0.002758  -0.000349   0.000590  -0.000293
    28  Cl  -0.001720  -0.000223   0.000858   0.000061  -0.000036   0.000039
               7          8          9         10         11         12
     1  C   -0.014917   0.005094  -0.001219  -0.001254  -0.000737  -0.001568
     2  C    0.013679  -0.006048   0.001475   0.001728   0.001312   0.001587
     3  C   -0.006574   0.001456  -0.000454  -0.000172  -0.000362  -0.000244
     4  H   -0.000050  -0.000011   0.000092   0.000049  -0.000004  -0.000002
     5  H   -0.000356   0.000346  -0.000044  -0.000036  -0.000079  -0.000084
     6  H    0.000340  -0.000070  -0.000002   0.000043   0.000000   0.000028
     7  N    0.153675   0.001153  -0.004383  -0.004482  -0.000307  -0.000175
     8  H    0.001153  -0.000581   0.000268  -0.000003   0.000049   0.000082
     9  H   -0.004383   0.000268  -0.002275   0.000368  -0.000004  -0.000004
    10  H   -0.004482  -0.000003   0.000368  -0.002713   0.000062  -0.000001
    11  O   -0.000307   0.000049  -0.000004   0.000062  -0.000393   0.000057
    12  H   -0.000175   0.000082  -0.000004  -0.000001   0.000057  -0.000097
    13  O   -0.007102  -0.000405  -0.000017   0.000277   0.000584   0.000191
    14  H    0.000019  -0.000006  -0.000002  -0.000001   0.000001   0.000003
    15  C   -0.000600   0.000074   0.000014   0.000012  -0.000003  -0.000037
    16  O   -0.019875  -0.000397   0.001118   0.000046   0.000291   0.000010
    17  H   -0.000254  -0.000001   0.000007   0.000009   0.000004   0.000003
    18  H    0.000058  -0.000028   0.000001   0.000003   0.000004   0.000018
    19  H   -0.000065   0.000024   0.000002   0.000001  -0.000002  -0.000008
    20  C   -0.004356   0.001416  -0.000532   0.000116  -0.000110  -0.000262
    21  H   -0.000595   0.000060   0.000021  -0.000032   0.000037  -0.000039
    22  N    0.009084   0.000425  -0.000508  -0.000123  -0.000169  -0.000124
    23  C    0.004743  -0.001127   0.000400   0.000008   0.000053   0.000253
    24  H   -0.000057   0.000049  -0.000016   0.000002  -0.000002  -0.000004
    25  O   -0.000374   0.000002   0.000034  -0.000003   0.000004  -0.000002
    26  H    0.000127  -0.000037  -0.000011   0.000007   0.000002   0.000008
    27  Cu  -0.018784  -0.001647   0.002194   0.002968  -0.000327   0.000394
    28  Cl  -0.018020  -0.000050   0.000398   0.000265   0.000114  -0.000005
              13         14         15         16         17         18
     1  C    0.010435   0.000097  -0.001120   0.002062   0.000066   0.000509
     2  C   -0.009433  -0.000073   0.000895  -0.002968  -0.000045  -0.000395
     3  C    0.001808   0.000004  -0.000025   0.001099   0.000014   0.000028
     4  H    0.000067   0.000000   0.000002   0.000010   0.000000   0.000000
     5  H    0.000160   0.000000  -0.000010  -0.000001   0.000001   0.000003
     6  H   -0.000140   0.000000   0.000006   0.000005  -0.000002  -0.000002
     7  N   -0.007102   0.000019  -0.000600  -0.019875  -0.000254   0.000058
     8  H   -0.000405  -0.000006   0.000074  -0.000397  -0.000001  -0.000028
     9  H   -0.000017  -0.000002   0.000014   0.001118   0.000007   0.000001
    10  H    0.000277  -0.000001   0.000012   0.000046   0.000009   0.000003
    11  O    0.000584   0.000001  -0.000003   0.000291   0.000004   0.000004
    12  H    0.000191   0.000003  -0.000037   0.000010   0.000003   0.000018
    13  O    0.005295  -0.000022   0.000206   0.004448   0.000076  -0.000091
    14  H   -0.000022   0.000113   0.000039  -0.000083  -0.000039  -0.000089
    15  C    0.000206   0.000039   0.002458   0.001574  -0.000148   0.000057
    16  O    0.004448  -0.000083   0.001574   0.070283   0.000380  -0.000009
    17  H    0.000076  -0.000039  -0.000148   0.000380  -0.002579  -0.000003
    18  H   -0.000091  -0.000089   0.000057  -0.000009  -0.000003  -0.000322
    19  H    0.000048   0.000076   0.000768   0.000242   0.000044   0.000335
    20  C    0.002726   0.000992  -0.004520   0.006385   0.000165   0.001897
    21  H    0.000748   0.000085  -0.000141  -0.000076   0.000351   0.000220
    22  N   -0.003862  -0.000164  -0.002419  -0.018965  -0.003106   0.000628
    23  C   -0.002749  -0.000330   0.001989  -0.008802   0.000122  -0.001889
    24  H    0.000035   0.000012  -0.000109   0.000198   0.000006   0.000030
    25  O    0.000086  -0.000011   0.000389   0.000933   0.000023  -0.000001
    26  H   -0.000094  -0.000122  -0.000006  -0.000131   0.000113  -0.000137
    27  Cu  -0.005987  -0.000368   0.002323  -0.021685   0.001132  -0.000790
    28  Cl   0.002564  -0.000030   0.000525   0.004909   0.000390   0.000019
              19         20         21         22         23         24
     1  C   -0.000299  -0.019541  -0.001518  -0.006116   0.017886  -0.000383
     2  C    0.000215   0.017193   0.001223   0.006551  -0.015729   0.000344
     3  C   -0.000012  -0.001217  -0.000128  -0.000990   0.000847  -0.000022
     4  H    0.000000   0.000024  -0.000002  -0.000004  -0.000028   0.000000
     5  H   -0.000001  -0.000172  -0.000006  -0.000031   0.000141  -0.000005
     6  H    0.000001   0.000121   0.000005   0.000032  -0.000115   0.000002
     7  N   -0.000065  -0.004356  -0.000595   0.009084   0.004743  -0.000057
     8  H    0.000024   0.001416   0.000060   0.000425  -0.001127   0.000049
     9  H    0.000002  -0.000532   0.000021  -0.000508   0.000400  -0.000016
    10  H    0.000001   0.000116  -0.000032  -0.000123   0.000008   0.000002
    11  O   -0.000002  -0.000110   0.000037  -0.000169   0.000053  -0.000002
    12  H   -0.000008  -0.000262  -0.000039  -0.000124   0.000253  -0.000004
    13  O    0.000048   0.002726   0.000748  -0.003862  -0.002749   0.000035
    14  H    0.000076   0.000992   0.000085  -0.000164  -0.000330   0.000012
    15  C    0.000768  -0.004520  -0.000141  -0.002419   0.001989  -0.000109
    16  O    0.000242   0.006385  -0.000076  -0.018965  -0.008802   0.000198
    17  H    0.000044   0.000165   0.000351  -0.003106   0.000122   0.000006
    18  H    0.000335   0.001897   0.000220   0.000628  -0.001889   0.000030
    19  H    0.000499  -0.003787  -0.000128  -0.000369   0.002219  -0.000090
    20  C   -0.003787  -0.060624  -0.002552  -0.023256   0.061192  -0.001016
    21  H   -0.000128  -0.002552  -0.002964  -0.004755   0.002988  -0.000023
    22  N   -0.000369  -0.023256  -0.004755   0.135313   0.018102  -0.000234
    23  C    0.002219   0.061192   0.002988   0.018102  -0.057473   0.000938
    24  H   -0.000090  -0.001016  -0.000023  -0.000234   0.000938  -0.000166
    25  O    0.000003  -0.000997  -0.000022  -0.000356  -0.000488   0.000247
    26  H    0.000349   0.003759   0.000189   0.001079  -0.003508   0.000072
    27  Cu   0.000707   0.026102   0.004213  -0.016712  -0.024446   0.000242
    28  Cl   0.000046  -0.001939  -0.000024  -0.013085   0.002082  -0.000030
              25         26         27         28
     1  C   -0.000165   0.000548   0.025239  -0.001720
     2  C    0.000149  -0.000482  -0.025119  -0.000223
     3  C    0.000039   0.000029   0.002758   0.000858
     4  H    0.000001   0.000000  -0.000349   0.000061
     5  H   -0.000003   0.000004   0.000590  -0.000036
     6  H    0.000002  -0.000004  -0.000293   0.000039
     7  N   -0.000374   0.000127  -0.018784  -0.018020
     8  H    0.000002  -0.000037  -0.001647  -0.000050
     9  H    0.000034  -0.000011   0.002194   0.000398
    10  H   -0.000003   0.000007   0.002968   0.000265
    11  O    0.000004   0.000002  -0.000327   0.000114
    12  H   -0.000002   0.000008   0.000394  -0.000005
    13  O    0.000086  -0.000094  -0.005987   0.002564
    14  H   -0.000011  -0.000122  -0.000368  -0.000030
    15  C    0.000389  -0.000006   0.002323   0.000525
    16  O    0.000933  -0.000131  -0.021685   0.004909
    17  H    0.000023   0.000113   0.001132   0.000390
    18  H   -0.000001  -0.000137  -0.000790   0.000019
    19  H    0.000003   0.000349   0.000707   0.000046
    20  C   -0.000997   0.003759   0.026102  -0.001939
    21  H   -0.000022   0.000189   0.004213  -0.000024
    22  N   -0.000356   0.001079  -0.016712  -0.013085
    23  C   -0.000488  -0.003508  -0.024446   0.002082
    24  H    0.000247   0.000072   0.000242  -0.000030
    25  O    0.002278  -0.000075  -0.000955   0.000054
    26  H   -0.000075  -0.000679  -0.001192   0.000032
    27  Cu  -0.000955  -0.001192   0.798631   0.006986
    28  Cl   0.000054   0.000032   0.006986   0.096112
 Mulliken charges and spin densities:
               1          2
     1  C    0.593810   0.003342
     2  C   -0.174626  -0.006582
     3  C   -0.453859   0.001727
     4  H    0.178802   0.000022
     5  H    0.178643   0.000649
     6  H    0.176513   0.000089
     7  N   -0.442346   0.081554
     8  H    0.222218   0.000087
     9  H    0.399383  -0.003078
    10  H    0.403938  -0.002856
    11  O   -0.436648   0.000075
    12  H    0.440843  -0.000025
    13  O   -0.406673  -0.000148
    14  H    0.185558   0.000100
    15  C   -0.506087   0.002193
    16  O   -0.411423   0.021000
    17  H    0.404507  -0.003269
    18  H    0.180153   0.000054
    19  H    0.177603   0.000816
    20  C    0.873042  -0.002793
    21  H    0.409877  -0.002867
    22  N   -0.541550   0.075864
    23  C   -0.297569  -0.002721
    24  H    0.453586   0.000021
    25  O   -0.426215   0.000791
    26  H    0.229470  -0.000164
    27  Cu   0.121591   0.755826
    28  Cl  -0.532540   0.080293
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.593810   0.003342
     2  C    0.047592  -0.006495
     3  C    0.080100   0.002487
     7  N    0.360975   0.075621
    11  O    0.004195   0.000050
    13  O   -0.406673  -0.000148
    15  C    0.037226   0.003163
    16  O   -0.411423   0.021000
    20  C    0.873042  -0.002793
    22  N    0.272833   0.069728
    23  C   -0.068099  -0.002885
    25  O    0.027371   0.000812
    27  Cu   0.121591   0.755826
    28  Cl  -0.532540   0.080293
 APT charges:
               1
     1  C    1.551917
     2  C    0.299229
     3  C    0.034660
     4  H    0.008750
     5  H    0.022196
     6  H    0.002061
     7  N   -0.691301
     8  H    0.029614
     9  H    0.249283
    10  H    0.255657
    11  O   -0.961877
    12  H    0.421867
    13  O   -1.181778
    14  H    0.014680
    15  C    0.034686
    16  O   -1.219665
    17  H    0.265341
    18  H    0.005755
    19  H    0.025460
    20  C    1.595757
    21  H    0.250161
    22  N   -0.686517
    23  C    0.288180
    24  H    0.435179
    25  O   -0.969223
    26  H    0.032062
    27  Cu   1.809417
    28  Cl  -0.921550
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.551917
     2  C    0.328844
     3  C    0.067667
     7  N   -0.186361
    11  O   -0.540010
    13  O   -1.181778
    15  C    0.080580
    16  O   -1.219665
    20  C    1.595757
    22  N   -0.171015
    23  C    0.320241
    25  O   -0.534044
    27  Cu   1.809417
    28  Cl  -0.921550
 Electronic spatial extent (au):  <R**2>=           3930.0791
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6344    Y=             -9.5387    Z=             -1.6326  Tot=             10.0296
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -53.5906   YY=           -105.0575   ZZ=            -77.1588
   XY=             -5.0465   XZ=             -4.7941   YZ=              0.2666
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.0117   YY=            -26.4552   ZZ=              1.4435
   XY=             -5.0465   XZ=             -4.7941   YZ=              0.2666
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -20.2508  YYY=           -102.7636  ZZZ=             -1.1156  XYY=            -19.6923
  XXY=             -2.0170  XXZ=             -1.8312  XZZ=              5.6821  YZZ=            -27.7037
  YYZ=             -7.1168  XYZ=            -21.4050
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2601.6339 YYYY=          -1596.9337 ZZZZ=           -451.8661 XXXY=            -29.7999
 XXXZ=            -45.2686 YYYX=             -6.9593 YYYZ=             26.8472 ZZZX=             55.5480
 ZZZY=            -26.8714 XXYY=           -680.3153 XXZZ=           -489.5927 YYZZ=           -256.8723
 XXYZ=              3.9735 YYXZ=             48.2749 ZZXY=            -16.4511
 N-N= 1.569482892456D+03 E-N=-9.645872727037D+03  KE= 2.739203427431D+03
  Exact polarizability: 167.545  -0.593 160.685  -7.691   3.384 137.517
 Approx polarizability: 141.461  -1.537 140.042  -4.229   3.226 125.358
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00033       0.37489       0.13377       0.12505
     2  C(13)             -0.00167      -1.87743      -0.66991      -0.62624
     3  C(13)              0.00204       2.29027       0.81722       0.76395
     4  H(1)               0.00005       0.23724       0.08465       0.07913
     5  H(1)               0.00042       1.88995       0.67438       0.63042
     6  H(1)              -0.00004      -0.19590      -0.06990      -0.06535
     7  N(14)              0.07008      22.64398       8.07994       7.55322
     8  H(1)               0.00003       0.15258       0.05444       0.05090
     9  H(1)              -0.00123      -5.50831      -1.96550      -1.83738
    10  H(1)              -0.00155      -6.90902      -2.46531      -2.30460
    11  O(17)             -0.00035       0.21056       0.07513       0.07024
    12  H(1)               0.00001       0.05987       0.02136       0.01997
    13  O(17)              0.00430      -2.60770      -0.93049      -0.86983
    14  H(1)               0.00013       0.56525       0.20169       0.18855
    15  C(13)              0.00138       1.55368       0.55439       0.51825
    16  O(17)              0.05347     -32.41135     -11.56518     -10.81126
    17  H(1)              -0.00155      -6.93980      -2.47629      -2.31487
    18  H(1)              -0.00004      -0.16498      -0.05887      -0.05503
    19  H(1)               0.00045       2.02358       0.72207       0.67500
    20  C(13)             -0.00229      -2.57388      -0.91842      -0.85855
    21  H(1)              -0.00123      -5.48987      -1.95892      -1.83122
    22  N(14)              0.06910      22.32592       7.96644       7.44712
    23  C(13)             -0.00211      -2.37036      -0.84580      -0.79067
    24  H(1)               0.00002       0.07460       0.02662       0.02488
    25  O(17)             -0.00034       0.20690       0.07383       0.06902
    26  H(1)              -0.00004      -0.15814      -0.05643      -0.05275
    27  Cu(63)             0.02435      28.88123      10.30554       9.63374
    28  Cl(35)             0.05048      22.13490       7.89828       7.38341
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000536     -0.000516     -0.000020
     2   Atom        0.004781      0.000795     -0.005576
     3   Atom        0.005808     -0.002598     -0.003211
     4   Atom        0.002203     -0.001286     -0.000917
     5   Atom        0.001332     -0.000014     -0.001319
     6   Atom        0.003320     -0.001553     -0.001768
     7   Atom        0.105206     -0.070507     -0.034698
     8   Atom        0.000071      0.003612     -0.003683
     9   Atom       -0.000129     -0.012971      0.013100
    10   Atom        0.015465     -0.004081     -0.011384
    11   Atom       -0.000295      0.001104     -0.000809
    12   Atom       -0.000326      0.000286      0.000041
    13   Atom       -0.003137     -0.002430      0.005567
    14   Atom        0.002439     -0.001511     -0.000928
    15   Atom        0.002768     -0.000144     -0.002624
    16   Atom       -0.040585      0.059283     -0.018699
    17   Atom        0.007478      0.001890     -0.009367
    18   Atom        0.000865     -0.000072     -0.000792
    19   Atom        0.001637     -0.000577     -0.001060
    20   Atom        0.008092     -0.000673     -0.007419
    21   Atom       -0.000070     -0.012308      0.012378
    22   Atom        0.094334     -0.076145     -0.018190
    23   Atom        0.007547     -0.001588     -0.005958
    24   Atom       -0.000496      0.001574     -0.001078
    25   Atom        0.010342     -0.002156     -0.008186
    26   Atom        0.006677     -0.003888     -0.002789
    27   Atom        1.883603      0.170252     -2.053854
    28   Atom       -0.220477      0.449340     -0.228863
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.007169      0.003380     -0.003703
     2   Atom       -0.009060     -0.000033     -0.001166
     3   Atom       -0.002979      0.000183      0.000001
     4   Atom       -0.001381     -0.001682      0.000430
     5   Atom       -0.001573     -0.000028     -0.000101
     6   Atom       -0.000742      0.000443      0.000093
     7   Atom       -0.035209     -0.089858      0.018519
     8   Atom       -0.005006     -0.001868      0.002182
     9   Atom       -0.002913     -0.010325      0.003509
    10   Atom        0.009751     -0.007012      0.001163
    11   Atom       -0.003042      0.000833     -0.000831
    12   Atom       -0.001454      0.001293     -0.001707
    13   Atom       -0.014820      0.018256     -0.019109
    14   Atom        0.000741     -0.001879     -0.000154
    15   Atom        0.003793     -0.002263     -0.001289
    16   Atom        0.073234      0.049836      0.079818
    17   Atom       -0.011373     -0.010194      0.004633
    18   Atom        0.002116     -0.001724     -0.001481
    19   Atom        0.001524     -0.000260     -0.000076
    20   Atom        0.006839     -0.002159      0.007640
    21   Atom        0.001033     -0.010498     -0.006414
    22   Atom        0.009571     -0.102536     -0.006198
    23   Atom        0.006396     -0.000043      0.002534
    24   Atom        0.002204      0.001021      0.002176
    25   Atom        0.009362     -0.000453      0.003571
    26   Atom        0.000770      0.002351      0.000304
    27   Atom        0.282421     -2.677527      1.298653
    28   Atom        0.085743      0.004297      0.028417
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0072    -0.967    -0.345    -0.323  0.6595  0.7479  0.0752
     1 C(13)  Bbb    -0.0025    -0.342    -0.122    -0.114 -0.3868  0.2520  0.8871
              Bcc     0.0098     1.309     0.467     0.437  0.6445 -0.6141  0.4555
 
              Baa    -0.0071    -0.949    -0.339    -0.317  0.5145  0.6714  0.5334
     2 C(13)  Bbb    -0.0050    -0.673    -0.240    -0.225 -0.3616 -0.3942  0.8449
              Bcc     0.0121     1.623     0.579     0.541  0.7775 -0.6276  0.0399
 
              Baa    -0.0036    -0.477    -0.170    -0.159  0.3020  0.9392 -0.1633
     3 C(13)  Bbb    -0.0032    -0.430    -0.153    -0.143  0.0332  0.1608  0.9864
              Bcc     0.0068     0.907     0.324     0.303  0.9527 -0.3033  0.0174
 
              Baa    -0.0018    -0.986    -0.352    -0.329  0.4536  0.7567  0.4708
     4 H(1)   Bbb    -0.0015    -0.818    -0.292    -0.273  0.1440 -0.5836  0.7992
              Bcc     0.0034     1.804     0.644     0.602  0.8795 -0.2947 -0.3737
 
              Baa    -0.0014    -0.721    -0.257    -0.241  0.1664  0.2670  0.9492
     5 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.181  0.5253  0.7906 -0.3145
              Bcc     0.0024     1.265     0.451     0.422  0.8345 -0.5510  0.0087
 
              Baa    -0.0019    -1.016    -0.362    -0.339 -0.1461 -0.5293  0.8358
     6 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.0777  0.8361  0.5431
              Bcc     0.0035     1.849     0.660     0.617  0.9862 -0.1443  0.0810
 
              Baa    -0.0793    -3.060    -1.092    -1.021  0.2913 -0.5210  0.8023
     7 N(14)  Bbb    -0.0768    -2.961    -1.056    -0.988  0.3644  0.8359  0.4105
              Bcc     0.1561     6.021     2.148     2.008  0.8845 -0.1728 -0.4333
 
              Baa    -0.0045    -2.379    -0.849    -0.794  0.3395 -0.0434  0.9396
     8 H(1)   Bbb    -0.0034    -1.815    -0.648    -0.605  0.7520  0.6125 -0.2434
              Bcc     0.0079     4.194     1.497     1.399 -0.5649  0.7893  0.2406
 
              Baa    -0.0137    -7.301    -2.605    -2.435  0.1604  0.9848 -0.0672
     9 H(1)   Bbb    -0.0057    -3.032    -1.082    -1.011  0.8627 -0.1069  0.4942
              Bcc     0.0194    10.334     3.687     3.447 -0.4795  0.1372  0.8667
 
              Baa    -0.0146    -7.800    -2.783    -2.602  0.3288 -0.3988  0.8561
    10 H(1)   Bbb    -0.0060    -3.219    -1.149    -1.074 -0.2270  0.8466  0.4815
              Bcc     0.0207    11.019     3.932     3.676  0.9167  0.3526 -0.1878
 
              Baa    -0.0027     0.197     0.070     0.066  0.7890  0.6094 -0.0787
    11 O(17)  Bbb    -0.0011     0.079     0.028     0.026 -0.0898  0.2410  0.9664
              Bcc     0.0038    -0.277    -0.099    -0.092 -0.6078  0.7554 -0.2448
 
              Baa    -0.0016    -0.834    -0.298    -0.278  0.3032  0.7642  0.5692
    12 H(1)   Bbb    -0.0014    -0.772    -0.275    -0.257  0.8089  0.1094 -0.5777
              Bcc     0.0030     1.605     0.573     0.535 -0.5038  0.6356 -0.5850
 
              Baa    -0.0180     1.299     0.464     0.433 -0.0134  0.7710  0.6367
    13 O(17)  Bbb    -0.0175     1.264     0.451     0.422  0.8537  0.3403 -0.3942
              Bcc     0.0354    -2.564    -0.915    -0.855  0.5206 -0.5383  0.6627
 
              Baa    -0.0019    -0.998    -0.356    -0.333  0.4132 -0.5353  0.7367
    14 H(1)   Bbb    -0.0015    -0.811    -0.289    -0.271  0.1036  0.8314  0.5460
              Bcc     0.0034     1.809     0.645     0.603  0.9047  0.1493 -0.3989
 
              Baa    -0.0035    -0.464    -0.165    -0.155  0.3846 -0.0826  0.9194
    15 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120 -0.4705  0.8393  0.2722
              Bcc     0.0061     0.824     0.294     0.275  0.7941  0.5373 -0.2840
 
              Baa    -0.0824     5.960     2.127     1.988  0.8849 -0.2290 -0.4056
    16 O(17)  Bbb    -0.0678     4.908     1.751     1.637  0.1993 -0.6009  0.7741
              Bcc     0.1502   -10.869    -3.878    -3.625  0.4209  0.7658  0.4861
 
              Baa    -0.0142    -7.581    -2.705    -2.529  0.4513  0.0626  0.8902
    17 H(1)   Bbb    -0.0062    -3.306    -1.180    -1.103  0.4701  0.8312 -0.2968
              Bcc     0.0204    10.887     3.885     3.632  0.7585 -0.5524 -0.3457
 
              Baa    -0.0020    -1.047    -0.374    -0.349  0.1216  0.5243  0.8428
    18 H(1)   Bbb    -0.0017    -0.932    -0.333    -0.311  0.7113 -0.6383  0.2944
              Bcc     0.0037     1.979     0.706     0.660  0.6923  0.5637 -0.4506
 
              Baa    -0.0014    -0.727    -0.260    -0.243 -0.4580  0.8717 -0.1743
    19 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191 -0.0124  0.1897  0.9818
              Bcc     0.0024     1.299     0.463     0.433  0.8889  0.4518 -0.0760
 
              Baa    -0.0139    -1.862    -0.664    -0.621  0.2567 -0.5803  0.7729
    20 C(13)  Bbb     0.0018     0.247     0.088     0.082 -0.4681  0.6250  0.6247
              Bcc     0.0120     1.614     0.576     0.539  0.8456  0.5221  0.1112
 
              Baa    -0.0141    -7.520    -2.683    -2.508  0.1450  0.9469  0.2870
    21 H(1)   Bbb    -0.0054    -2.900    -1.035    -0.967  0.8699 -0.2602  0.4190
              Bcc     0.0195    10.419     3.718     3.476 -0.4714 -0.1889  0.8615
 
              Baa    -0.0790    -3.046    -1.087    -1.016  0.4911  0.1973  0.8485
    22 N(14)  Bbb    -0.0766    -2.955    -1.054    -0.986 -0.1420  0.9791 -0.1454
              Bcc     0.1556     6.001     2.141     2.002  0.8595  0.0491 -0.5089
 
              Baa    -0.0078    -1.046    -0.373    -0.349  0.2389 -0.5676  0.7879
    23 C(13)  Bbb    -0.0031    -0.418    -0.149    -0.140 -0.4049  0.6792  0.6121
              Bcc     0.0109     1.465     0.523     0.489  0.8826  0.4652  0.0676
 
              Baa    -0.0023    -1.254    -0.447    -0.418  0.2539 -0.5742  0.7784
    24 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308  0.8464 -0.2576 -0.4661
              Bcc     0.0041     2.176     0.777     0.726  0.4682  0.7771  0.4206
 
              Baa    -0.0111     0.804     0.287     0.268  0.2730 -0.5887  0.7609
    25 O(17)  Bbb    -0.0043     0.312     0.111     0.104 -0.3965  0.6518  0.6465
              Bcc     0.0154    -1.116    -0.398    -0.372  0.8765  0.4781  0.0555
 
              Baa    -0.0040    -2.119    -0.756    -0.707 -0.0270  0.9797 -0.1987
    26 H(1)   Bbb    -0.0033    -1.770    -0.632    -0.591 -0.2385  0.1868  0.9530
              Bcc     0.0073     3.889     1.388     1.297  0.9708  0.0731  0.2286
 
              Baa    -3.8244  -541.460  -193.207  -180.612  0.4165 -0.3076  0.8555
    27 Cu(63) Bbb     0.5470    77.447    27.635    25.833  0.2433  0.9444  0.2211
              Bcc     3.2774   464.014   165.572   154.778  0.8760 -0.1161 -0.4682
 
              Baa    -0.2316   -12.122    -4.325    -4.043  0.9036 -0.0964 -0.4174
    28 Cl(35) Bbb    -0.2297   -12.024    -4.290    -4.011  0.4098 -0.0897  0.9078
              Bcc     0.4613    24.145     8.616     8.054  0.1249  0.9913  0.0416
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 28 18:31:02 2021, MaxMem=  4294967296 cpu:        12.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.03646709D+00-3.75280899D+00-6.42297139D-01
 Polarizability= 1.67545407D+02-5.93221627D-01 1.60685411D+02
                -7.69089495D+00 3.38449923D+00 1.37517184D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.2023    0.0039    0.0041    0.0046   10.8556   16.0018
 Low frequencies ---   37.1442   37.5376   50.8262
 Diagonal vibrational polarizability:
      284.1289658     132.3242512     319.9097007
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     36.3734                37.4410                50.5932
 Red. masses --      6.6810                 7.7904                 3.7552
 Frc consts  --      0.0052                 0.0064                 0.0057
 IR Inten    --      3.2827                18.8816                 1.9604
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.04   0.06     0.07   0.10   0.02     0.00  -0.05  -0.05
     2   6     0.07   0.00   0.05    -0.01   0.00  -0.02     0.11   0.07   0.00
     3   6     0.07   0.08   0.03    -0.02   0.02  -0.12     0.13   0.28   0.16
     4   1     0.05   0.04   0.02    -0.09  -0.06  -0.14     0.22   0.34   0.19
     5   1     0.13   0.13   0.07     0.02   0.05  -0.07     0.22   0.32   0.17
     6   1     0.02   0.14  -0.02    -0.01   0.07  -0.21    -0.04   0.32   0.23
     7   7    -0.01  -0.07  -0.01    -0.07  -0.06  -0.09     0.01   0.01  -0.01
     8   1     0.12  -0.06   0.09    -0.02  -0.06   0.07     0.28   0.04  -0.08
     9   1    -0.04  -0.14   0.00    -0.10  -0.13  -0.08     0.02   0.00  -0.01
    10   1    -0.04  -0.03  -0.08    -0.09  -0.03  -0.16    -0.05   0.06  -0.02
    11   8     0.20   0.17   0.13     0.18   0.23   0.08    -0.02  -0.09  -0.08
    12   1     0.20   0.19   0.14     0.23   0.29   0.11    -0.07  -0.16  -0.11
    13   8     0.02  -0.03   0.01     0.05   0.07   0.00    -0.04  -0.11  -0.06
    14   1     0.08  -0.08   0.17    -0.15   0.17  -0.19    -0.04   0.16  -0.02
    15   6     0.02  -0.04   0.05    -0.13   0.12  -0.10    -0.06   0.11   0.02
    16   8    -0.11   0.02  -0.08    -0.03  -0.06   0.04    -0.05  -0.03   0.01
    17   1     0.09  -0.06   0.18    -0.07   0.07  -0.21     0.03   0.05  -0.06
    18   1     0.05  -0.12  -0.05    -0.18   0.16  -0.02    -0.08   0.12   0.05
    19   1    -0.04   0.04   0.04    -0.11   0.08  -0.10    -0.07   0.12   0.04
    20   6    -0.12   0.10  -0.09    -0.04  -0.04   0.01    -0.05  -0.01   0.04
    21   1     0.06  -0.15   0.06    -0.14   0.13  -0.09    -0.02   0.06  -0.01
    22   7     0.04  -0.07   0.09    -0.09   0.06  -0.12     0.00   0.03  -0.02
    23   6    -0.03   0.04   0.06    -0.07   0.03  -0.10    -0.02   0.04   0.00
    24   1    -0.28   0.26  -0.29     0.01  -0.13   0.12    -0.08  -0.06   0.12
    25   8    -0.22   0.24  -0.22    -0.01  -0.09   0.06    -0.06  -0.03   0.10
    26   1    -0.05   0.13   0.17    -0.03  -0.02  -0.18     0.00   0.04  -0.03
    27  29     0.01  -0.08   0.02    -0.05  -0.04  -0.05     0.00  -0.03  -0.02
    28  17    -0.02  -0.06  -0.08     0.16  -0.09   0.24     0.03  -0.03  -0.01
                      4                      5                      6
                      A                      A                      A
 Frequencies --     57.8354                95.1620               108.6963
 Red. masses --      5.4045                 9.1751                 9.1889
 Frc consts  --      0.0107                 0.0490                 0.0640
 IR Inten    --      1.3088                13.9376                13.6346
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.03   0.02     0.01   0.09   0.01     0.04   0.07   0.01
     2   6    -0.01   0.00   0.03    -0.02   0.02  -0.01     0.07  -0.02   0.01
     3   6     0.00   0.01   0.13    -0.01   0.16   0.04     0.07  -0.10   0.06
     4   1     0.06  -0.02   0.14     0.01   0.10   0.04     0.12  -0.17   0.06
     5   1    -0.01   0.03   0.18     0.07   0.23   0.14     0.01  -0.10   0.13
     6   1    -0.05   0.04   0.13    -0.12   0.26  -0.01     0.09  -0.09   0.03
     7   7     0.01  -0.02  -0.05    -0.10  -0.06  -0.10     0.11  -0.02  -0.06
     8   1     0.03  -0.02   0.03     0.08  -0.05   0.03     0.05  -0.03   0.03
     9   1     0.05  -0.07  -0.05    -0.17  -0.17  -0.08     0.20  -0.03  -0.07
    10   1     0.00  -0.02  -0.06    -0.13  -0.01  -0.22     0.11  -0.02  -0.02
    11   8    -0.12   0.04   0.07    -0.21  -0.17  -0.11    -0.13  -0.06   0.01
    12   1    -0.17   0.06   0.06    -0.15  -0.10  -0.08    -0.13   0.02   0.02
    13   8    -0.12   0.04  -0.04     0.25   0.35   0.14     0.15   0.24   0.02
    14   1     0.22  -0.25   0.30    -0.01  -0.14   0.03     0.07   0.25   0.01
    15   6     0.20  -0.19   0.20     0.02  -0.11   0.01    -0.03   0.18   0.01
    16   8    -0.05   0.09  -0.15     0.07  -0.15   0.24    -0.04  -0.04  -0.08
    17   1    -0.02  -0.02  -0.02    -0.08   0.00  -0.03     0.24  -0.07   0.18
    18   1     0.34  -0.17   0.11     0.07  -0.08   0.00    -0.12   0.11   0.01
    19   1     0.17  -0.22   0.28     0.05  -0.14   0.01    -0.11   0.28   0.00
    20   6    -0.02   0.01  -0.03     0.01  -0.02   0.02    -0.03   0.00   0.00
    21   1     0.13   0.04  -0.03    -0.06   0.04   0.01     0.24  -0.21  -0.02
    22   7     0.02   0.00  -0.02    -0.05   0.00   0.00     0.17  -0.08   0.04
    23   6     0.01  -0.08   0.09    -0.02  -0.04   0.01     0.07   0.06   0.02
    24   1    -0.04   0.03  -0.06     0.00   0.11  -0.17    -0.17  -0.01   0.05
    25   8    -0.01  -0.02   0.02    -0.03   0.12  -0.21    -0.10   0.02   0.08
    26   1    -0.14  -0.11   0.18    -0.07  -0.07   0.02     0.16   0.15   0.03
    27  29    -0.02   0.03  -0.11    -0.04  -0.02   0.01     0.06  -0.05  -0.13
    28  17     0.11  -0.01   0.08     0.12  -0.05  -0.03    -0.27  -0.02   0.17
                      7                      8                      9
                      A                      A                      A
 Frequencies --    120.6062               139.2256               156.4103
 Red. masses --      3.5909                 8.6473                 3.4114
 Frc consts  --      0.0308                 0.0988                 0.0492
 IR Inten    --     11.9076                 7.3520                 4.7008
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.04   0.01     0.15  -0.02   0.09     0.01   0.02   0.02
     2   6     0.03   0.00   0.01     0.06   0.00   0.07     0.01   0.09   0.03
     3   6     0.02  -0.05  -0.01     0.05  -0.02  -0.03     0.00  -0.06  -0.02
     4   1     0.01   0.00  -0.01    -0.02   0.03  -0.04    -0.02   0.07  -0.01
     5   1    -0.01  -0.08  -0.07     0.05  -0.05  -0.12    -0.10  -0.16  -0.18
     6   1     0.07  -0.10   0.02     0.10  -0.06  -0.02     0.12  -0.20   0.08
     7   7     0.05   0.03   0.07     0.04   0.03   0.16     0.10   0.18   0.15
     8   1    -0.01   0.03  -0.01     0.01   0.03   0.06    -0.10   0.18  -0.02
     9   1     0.12   0.11   0.06     0.15   0.14   0.14     0.32   0.39   0.11
    10   1     0.04   0.02   0.16     0.00   0.03   0.31     0.04   0.16   0.44
    11   8     0.07  -0.03  -0.01     0.08  -0.18  -0.05     0.03   0.00  -0.02
    12   1     0.06  -0.06  -0.01     0.15  -0.19  -0.02     0.02  -0.05  -0.03
    13   8     0.01  -0.08   0.01     0.29   0.10   0.20     0.00  -0.01   0.04
    14   1     0.10  -0.01   0.10    -0.05  -0.09   0.04    -0.03   0.01   0.01
    15   6     0.13  -0.01   0.12    -0.02  -0.06   0.02    -0.07   0.00   0.00
    16   8     0.02  -0.09   0.13    -0.14   0.28  -0.28    -0.01  -0.10   0.08
    17   1    -0.05   0.21  -0.45    -0.10   0.10  -0.22     0.00  -0.13   0.24
    18   1     0.27   0.11   0.13     0.04  -0.03  -0.01    -0.12  -0.06  -0.01
    19   1     0.15  -0.14   0.24    -0.01  -0.10   0.04    -0.10   0.06  -0.04
    20   6    -0.01   0.00   0.01    -0.08   0.08  -0.07    -0.03  -0.05   0.03
    21   1    -0.13   0.43  -0.08    -0.20   0.20  -0.01     0.14  -0.24  -0.01
    22   7    -0.07   0.18  -0.18    -0.13   0.08  -0.07     0.03  -0.10   0.06
    23   6    -0.03   0.02  -0.03    -0.11   0.01  -0.02    -0.01  -0.03   0.03
    24   1    -0.04   0.03  -0.04     0.05  -0.04   0.07    -0.09   0.00  -0.03
    25   8    -0.05   0.07  -0.08     0.03  -0.10   0.12    -0.07   0.01  -0.02
    26   1    -0.17  -0.11  -0.03    -0.18  -0.03   0.00     0.04   0.02   0.04
    27  29     0.00  -0.01  -0.03    -0.06  -0.02   0.00    -0.04   0.02  -0.08
    28  17    -0.08   0.00   0.04     0.02  -0.04  -0.06     0.08  -0.01  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    175.1041               208.5763               211.7513
 Red. masses --      7.6160                 8.2904                 5.1379
 Frc consts  --      0.1376                 0.2125                 0.1357
 IR Inten    --     18.2724                 3.7764                 1.4144
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.12   0.06    -0.05   0.08  -0.08    -0.06   0.00   0.09
     2   6     0.01  -0.13   0.04     0.02   0.08  -0.06    -0.16   0.06   0.06
     3   6     0.02   0.03   0.07     0.03  -0.06   0.00    -0.19   0.15  -0.07
     4   1     0.02   0.00   0.06     0.09   0.00   0.02    -0.31   0.23  -0.09
     5   1     0.12   0.10   0.13    -0.09  -0.14  -0.06    -0.07   0.17  -0.17
     6   1    -0.08   0.11   0.03     0.10  -0.16   0.09    -0.19   0.16  -0.08
     7   7    -0.07  -0.19  -0.05     0.09   0.12  -0.01    -0.15   0.05   0.08
     8   1     0.10  -0.19   0.07    -0.02   0.12  -0.09    -0.18   0.06   0.07
     9   1    -0.10  -0.32  -0.04     0.21   0.24  -0.03    -0.14   0.06   0.07
    10   1    -0.05  -0.18  -0.18     0.03   0.12   0.17    -0.15   0.05   0.09
    11   8     0.16  -0.09   0.03    -0.10   0.10  -0.02     0.01  -0.02  -0.02
    12   1     0.22  -0.11   0.04    -0.16   0.12  -0.04     0.09  -0.09   0.00
    13   8     0.06  -0.17   0.09    -0.09   0.07  -0.13    -0.04  -0.05   0.19
    14   1    -0.11  -0.04  -0.04    -0.18  -0.01  -0.11     0.24   0.21   0.02
    15   6    -0.06  -0.01  -0.03    -0.01   0.02   0.01     0.15   0.15   0.02
    16   8     0.09   0.12   0.16     0.10   0.21   0.10     0.08  -0.04  -0.11
    17   1    -0.06  -0.05   0.34     0.00   0.13  -0.01     0.19   0.03  -0.02
    18   1    -0.10  -0.03  -0.02    -0.01   0.14   0.11     0.14   0.14   0.01
    19   1    -0.01   0.01  -0.12     0.13  -0.12  -0.04     0.08   0.18   0.08
    20   6     0.07   0.09   0.07     0.09   0.15   0.07     0.09   0.00  -0.05
    21   1     0.14  -0.18   0.05    -0.11   0.18   0.14     0.15   0.01  -0.03
    22   7     0.00  -0.01   0.13    -0.05   0.10   0.11     0.16   0.02  -0.02
    23   6     0.01   0.04   0.07     0.00   0.08   0.07     0.15   0.05  -0.04
    24   1     0.23   0.14  -0.01     0.31   0.18   0.02    -0.01  -0.01  -0.01
    25   8     0.16   0.09  -0.03     0.22   0.11   0.01     0.04   0.02   0.00
    26   1     0.06   0.08   0.06     0.00   0.06   0.05     0.17   0.07  -0.04
    27  29    -0.10   0.09  -0.15    -0.04  -0.11   0.00    -0.02  -0.07  -0.02
    28  17    -0.06   0.00   0.02    -0.04  -0.26  -0.04     0.00  -0.05  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    242.3285               246.3095               290.0681
 Red. masses --      1.1539                 1.1841                 3.0660
 Frc consts  --      0.0399                 0.0423                 0.1520
 IR Inten    --      0.1522                 0.3546                18.7314
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.02   0.00  -0.05
     2   6    -0.03  -0.02  -0.02     0.00   0.00   0.00     0.03  -0.02  -0.03
     3   6    -0.02  -0.01   0.07     0.00   0.00   0.00     0.05  -0.06   0.07
     4   1     0.05   0.55   0.16     0.00   0.03   0.01     0.15  -0.17   0.07
     5   1    -0.09  -0.22  -0.42     0.00  -0.01  -0.02    -0.02  -0.05   0.19
     6   1     0.01  -0.35   0.53     0.00  -0.02   0.03     0.02  -0.03   0.04
     7   7    -0.02  -0.02  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
     8   1     0.00  -0.02  -0.05     0.00   0.00   0.00     0.04  -0.01  -0.05
     9   1    -0.04  -0.04  -0.02    -0.01  -0.01   0.00     0.02   0.03  -0.01
    10   1    -0.01  -0.03  -0.05     0.00   0.00  -0.01    -0.02   0.00   0.04
    11   8     0.03   0.02  -0.02     0.00   0.00   0.00     0.02   0.02  -0.02
    12   1     0.09   0.06   0.01     0.01   0.00   0.00     0.02   0.05  -0.01
    13   8     0.02   0.02   0.01     0.00   0.00   0.00     0.03   0.02  -0.06
    14   1     0.02   0.00   0.02    -0.39   0.12  -0.38     0.37   0.35   0.26
    15   6     0.00   0.00   0.00    -0.03   0.05   0.05     0.00   0.18   0.14
    16   8     0.00   0.00   0.00    -0.01   0.01  -0.03     0.02   0.02  -0.04
    17   1     0.00   0.00  -0.01     0.00  -0.03   0.01    -0.01  -0.05  -0.02
    18   1     0.00  -0.02  -0.02    -0.01   0.47   0.44    -0.08   0.00   0.03
    19   1    -0.01   0.02   0.00     0.28  -0.38   0.10    -0.32   0.43   0.29
    20   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.03  -0.06  -0.02
    21   1     0.00   0.00   0.00     0.02  -0.02   0.01     0.02  -0.03  -0.01
    22   7     0.00   0.00   0.00     0.01  -0.03   0.01     0.01  -0.04  -0.01
    23   6     0.00   0.00   0.00     0.01  -0.04   0.03     0.02  -0.06   0.00
    24   1     0.00  -0.01   0.01     0.00   0.05  -0.10     0.15   0.04  -0.16
    25   8     0.00   0.00   0.00     0.00   0.00  -0.05     0.09  -0.05  -0.13
    26   1     0.00   0.00   0.00     0.02  -0.06   0.00     0.04  -0.07  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.02   0.03
    28  17     0.00   0.00   0.00     0.00   0.01   0.00     0.02   0.06   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    293.3733               296.6228               304.8581
 Red. masses --      4.6599                 3.8466                 7.4143
 Frc consts  --      0.2363                 0.1994                 0.4060
 IR Inten    --     39.7589                41.2894                29.1874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03  -0.03     0.01  -0.01   0.05     0.07  -0.03  -0.04
     2   6    -0.08   0.04  -0.02     0.04  -0.01   0.04     0.11  -0.05  -0.02
     3   6    -0.06  -0.09   0.21     0.01   0.09  -0.17     0.12  -0.02  -0.06
     4   1     0.17  -0.42   0.22    -0.19   0.36  -0.18     0.09   0.06  -0.05
     5   1    -0.19  -0.02   0.59     0.13   0.04  -0.48     0.13  -0.06  -0.16
     6   1    -0.12   0.04   0.07     0.08  -0.01  -0.06     0.15  -0.08   0.00
     7   7    -0.01   0.06  -0.06     0.02  -0.03   0.02     0.01  -0.06   0.05
     8   1    -0.09   0.05  -0.04     0.03  -0.02   0.07     0.14  -0.06  -0.03
     9   1    -0.08   0.02  -0.05    -0.03  -0.09   0.03     0.02  -0.02   0.05
    10   1     0.04   0.04  -0.12     0.05  -0.03  -0.05    -0.01  -0.05   0.07
    11   8     0.12   0.04  -0.17    -0.07  -0.04   0.11    -0.05  -0.03   0.11
    12   1     0.26  -0.04  -0.13    -0.17  -0.02   0.08    -0.15   0.08   0.08
    13   8     0.02  -0.01   0.10    -0.02  -0.01  -0.01     0.05   0.04  -0.15
    14   1     0.05   0.06   0.01     0.17   0.19   0.18     0.03  -0.02  -0.22
    15   6     0.01   0.03   0.02    -0.06   0.08   0.11     0.20   0.02  -0.11
    16   8    -0.02  -0.03  -0.03    -0.03   0.03   0.01     0.07  -0.16  -0.11
    17   1    -0.03  -0.03   0.00    -0.07  -0.06   0.00     0.04   0.00   0.14
    18   1     0.02   0.04   0.03    -0.12  -0.03   0.05     0.29   0.20  -0.01
    19   1    -0.03   0.03   0.07    -0.26   0.24   0.20     0.35  -0.19  -0.08
    20   6    -0.01  -0.03  -0.02    -0.02  -0.05   0.00     0.07  -0.01  -0.06
    21   1     0.02  -0.04  -0.04     0.02  -0.05  -0.05     0.09  -0.09  -0.01
    22   7     0.00  -0.02  -0.03    -0.03  -0.04  -0.04     0.08   0.03   0.03
    23   6     0.00  -0.02  -0.02    -0.05  -0.07   0.01     0.15   0.07  -0.09
    24   1    -0.07  -0.04  -0.02     0.09   0.02  -0.12    -0.29  -0.12   0.11
    25   8    -0.05  -0.03  -0.01     0.04  -0.06  -0.10    -0.12   0.04   0.10
    26   1    -0.01  -0.03  -0.03    -0.05  -0.09   0.00     0.17   0.09  -0.08
    27  29     0.03   0.11   0.03     0.06   0.09   0.00    -0.16   0.11   0.07
    28  17    -0.02  -0.17  -0.02    -0.02  -0.13  -0.01    -0.01  -0.11   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    370.1655               382.7130               514.3695
 Red. masses --      2.5556                 2.4632                 3.1882
 Frc consts  --      0.2063                 0.2126                 0.4970
 IR Inten    --     15.8140                12.3491                27.9133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.12   0.08     0.00   0.00  -0.01    -0.09   0.04   0.02
     2   6     0.10   0.15   0.10     0.00   0.00  -0.01     0.01  -0.11   0.04
     3   6     0.10  -0.08  -0.04     0.00   0.00   0.00     0.01   0.03  -0.03
     4   1     0.00  -0.05  -0.06     0.00   0.00   0.00    -0.15   0.12  -0.06
     5   1    -0.08  -0.22  -0.19     0.00   0.01   0.01     0.24   0.11  -0.11
     6   1     0.36  -0.24  -0.02    -0.01   0.01   0.00    -0.08   0.12  -0.08
     7   7     0.00   0.01  -0.12     0.00   0.00   0.00     0.15  -0.10   0.00
     8   1     0.07   0.07   0.24     0.00   0.00  -0.01     0.02  -0.14   0.08
     9   1    -0.19  -0.31  -0.08     0.01   0.02   0.00     0.33   0.01  -0.03
    10   1    -0.02   0.10  -0.47     0.00   0.00   0.02     0.17  -0.15   0.18
    11   8    -0.02  -0.02  -0.06     0.00   0.00   0.00     0.01   0.05  -0.12
    12   1    -0.16  -0.32  -0.16     0.00   0.01   0.00     0.19  -0.06  -0.07
    13   8    -0.08  -0.06   0.10     0.00   0.00   0.00    -0.08   0.04   0.06
    14   1     0.01   0.01   0.00     0.06  -0.03   0.04     0.15   0.14   0.02
    15   6     0.01   0.01   0.00     0.12   0.04   0.01     0.01   0.03   0.04
    16   8     0.00   0.00  -0.01    -0.06   0.04   0.12     0.10  -0.01  -0.04
    17   1     0.00   0.00   0.01     0.06  -0.12   0.35    -0.26  -0.11   0.24
    18   1     0.03   0.02   0.00     0.37   0.22  -0.01     0.10   0.11   0.05
    19   1     0.01   0.00   0.01     0.16  -0.18   0.19    -0.11  -0.02   0.25
    20   6     0.00   0.00  -0.01    -0.11   0.07  -0.08     0.09   0.02  -0.02
    21   1     0.00  -0.02   0.00     0.12  -0.44  -0.16    -0.12  -0.25  -0.05
    22   7     0.00   0.00   0.00     0.03  -0.10  -0.03    -0.17  -0.06   0.03
    23   6     0.00   0.01  -0.01    -0.10   0.12  -0.13    -0.04  -0.04  -0.08
    24   1    -0.01  -0.01   0.01     0.23  -0.18   0.25    -0.19  -0.04   0.05
    25   8     0.00   0.00   0.00     0.05  -0.08  -0.02    -0.03   0.09   0.07
    26   1     0.00   0.01  -0.01    -0.13   0.23   0.00    -0.05  -0.10  -0.13
    27  29    -0.02  -0.01   0.01     0.00  -0.01   0.01     0.00  -0.01   0.00
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    520.7925               538.6679               545.5238
 Red. masses --      3.5140                 4.2266                 4.9702
 Frc consts  --      0.5615                 0.7226                 0.8715
 IR Inten    --     29.3130                35.5884                33.4028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.07  -0.02     0.06   0.07   0.00     0.03   0.00   0.01
     2   6    -0.03   0.10  -0.08     0.03   0.03   0.12     0.00   0.02   0.02
     3   6    -0.04  -0.01   0.02     0.02  -0.04   0.03    -0.01  -0.01   0.01
     4   1     0.14  -0.08   0.05     0.00  -0.11   0.02    -0.01  -0.02   0.01
     5   1    -0.22  -0.07   0.11    -0.11  -0.11   0.03    -0.05  -0.02   0.02
     6   1     0.01  -0.08   0.08     0.16  -0.11   0.01     0.01  -0.02   0.01
     7   7    -0.07   0.14  -0.07    -0.25  -0.10   0.25    -0.03   0.01   0.01
     8   1    -0.05   0.15  -0.14     0.04  -0.03   0.20    -0.01   0.01   0.03
     9   1    -0.28   0.00  -0.04    -0.39  -0.11   0.27    -0.01   0.00   0.01
    10   1    -0.05   0.16  -0.27    -0.33  -0.01   0.13    -0.06   0.02   0.02
    11   8    -0.02  -0.06   0.16     0.05   0.01  -0.10     0.01  -0.01   0.01
    12   1    -0.17   0.16   0.14    -0.09  -0.38  -0.22    -0.04  -0.09  -0.03
    13   8     0.09  -0.07  -0.01    -0.03   0.08  -0.19     0.01   0.01  -0.03
    14   1     0.14   0.13   0.02     0.02   0.03   0.01     0.06   0.00   0.08
    15   6     0.00   0.02   0.04    -0.02  -0.01   0.02     0.05   0.05   0.01
    16   8     0.10   0.01  -0.03     0.04   0.01   0.00    -0.02  -0.20  -0.11
    17   1    -0.23  -0.12   0.20    -0.10  -0.06   0.13    -0.19   0.16   0.16
    18   1     0.08   0.11   0.06    -0.01   0.01   0.03     0.17   0.08  -0.05
    19   1    -0.12  -0.03   0.25    -0.05  -0.01   0.07     0.04  -0.01   0.09
    20   6     0.09   0.04  -0.02     0.04   0.02   0.01    -0.03  -0.01  -0.09
    21   1    -0.11  -0.25  -0.07     0.08  -0.15  -0.11    -0.44   0.18   0.40
    22   7    -0.15  -0.07   0.00    -0.03  -0.02  -0.04    -0.19   0.14   0.34
    23   6    -0.06  -0.05  -0.08    -0.02  -0.02  -0.02    -0.02   0.13   0.02
    24   1    -0.20  -0.04   0.07    -0.06   0.03   0.01     0.28  -0.15   0.14
    25   8    -0.03   0.11   0.08     0.00   0.05   0.04     0.06  -0.11  -0.10
    26   1    -0.07  -0.11  -0.13    -0.03  -0.06  -0.04     0.00   0.20   0.06
    27  29     0.02  -0.01  -0.02     0.04   0.00  -0.02     0.04   0.00  -0.03
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    603.0615               615.1543               643.4487
 Red. masses --      1.9033                 2.0616                 1.6497
 Frc consts  --      0.4078                 0.4596                 0.4024
 IR Inten    --     94.8265                88.6481                48.0822
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.03  -0.04     0.01   0.00   0.00     0.01  -0.02   0.04
     2   6     0.06   0.01  -0.05    -0.01  -0.01   0.01    -0.01   0.04   0.10
     3   6     0.14  -0.02  -0.04    -0.02   0.00   0.00    -0.06   0.01   0.02
     4   1     0.15  -0.08  -0.04    -0.03   0.02   0.00    -0.17   0.00  -0.01
     5   1     0.06  -0.06  -0.02     0.01   0.02   0.00    -0.03   0.01  -0.03
     6   1     0.21  -0.05  -0.05    -0.04   0.01   0.00     0.01   0.01  -0.04
     7   7    -0.09  -0.01   0.06     0.03   0.01  -0.01     0.06   0.04   0.01
     8   1     0.15   0.02  -0.15    -0.02   0.00   0.01    -0.03   0.05   0.10
     9   1    -0.19   0.05   0.07    -0.01  -0.03   0.00    -0.13  -0.21   0.05
    10   1    -0.15   0.03   0.06     0.07  -0.01  -0.06     0.16   0.02  -0.28
    11   8    -0.07   0.02  -0.04     0.01   0.00   0.00     0.01  -0.08  -0.03
    12   1     0.45   0.66   0.26    -0.03  -0.07  -0.02     0.59   0.38   0.26
    13   8    -0.02  -0.02   0.10     0.00   0.00  -0.01    -0.03   0.04  -0.10
    14   1    -0.02  -0.01   0.01    -0.17  -0.06   0.05     0.04   0.04  -0.03
    15   6    -0.02  -0.01   0.01    -0.12  -0.05   0.09     0.02   0.01  -0.01
    16   8     0.01  -0.02  -0.02     0.05  -0.11  -0.08     0.00   0.03   0.02
    17   1    -0.03   0.00   0.07     0.12   0.03   0.02     0.10   0.01  -0.22
    18   1    -0.02  -0.01   0.01    -0.18  -0.07   0.12     0.01   0.02   0.00
    19   1    -0.01   0.00   0.00    -0.08  -0.03   0.01     0.00   0.01   0.02
    20   6     0.00   0.01  -0.01     0.02   0.09  -0.07     0.00   0.00  -0.01
    21   1     0.06  -0.03  -0.03     0.19  -0.02  -0.10    -0.18   0.12   0.12
    22   7     0.00   0.02   0.00     0.06   0.01  -0.07     0.01  -0.05   0.03
    23   6    -0.01   0.01   0.01    -0.06   0.03   0.06     0.01  -0.02  -0.01
    24   1     0.04  -0.02   0.05     0.29  -0.41   0.66     0.00  -0.15   0.16
    25   8     0.01   0.00   0.00     0.05   0.06  -0.01    -0.02   0.01  -0.01
    26   1    -0.02   0.01   0.02    -0.15   0.07   0.18     0.02   0.00   0.00
    27  29     0.01   0.00  -0.01    -0.01   0.00   0.01    -0.01   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    646.0438               687.7679               701.2276
 Red. masses --      1.5179                 1.7349                 1.5283
 Frc consts  --      0.3733                 0.4835                 0.4428
 IR Inten    --     14.4431               184.5880               140.5284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.02     0.01   0.00   0.01     0.06   0.04   0.04
     2   6     0.01  -0.01  -0.04     0.00   0.01   0.01     0.00   0.05   0.04
     3   6     0.04  -0.01  -0.01    -0.01   0.00   0.00    -0.02   0.00   0.01
     4   1     0.08  -0.01   0.00    -0.01   0.00   0.00    -0.02  -0.03   0.01
     5   1     0.01  -0.01   0.01    -0.02   0.00   0.00    -0.11  -0.04   0.00
     6   1     0.03  -0.01   0.01    -0.01   0.00   0.00     0.06  -0.04   0.00
     7   7    -0.05  -0.02   0.00     0.01   0.00  -0.01    -0.08  -0.05  -0.12
     8   1     0.03  -0.02  -0.03    -0.01   0.01   0.01     0.01  -0.02   0.14
     9   1     0.08   0.10  -0.02     0.04   0.00  -0.02     0.62   0.21  -0.20
    10   1    -0.12  -0.01   0.17    -0.01   0.01   0.01    -0.36   0.04   0.48
    11   8    -0.01   0.03   0.01     0.00  -0.01   0.00    -0.01  -0.06   0.00
    12   1    -0.20  -0.11  -0.09     0.04   0.03   0.02     0.22   0.17   0.12
    13   8     0.00  -0.02   0.04     0.00   0.00  -0.01    -0.02  -0.02  -0.04
    14   1     0.08   0.09  -0.06     0.03   0.04  -0.08    -0.01  -0.01   0.01
    15   6     0.02   0.01  -0.02     0.04   0.01  -0.03    -0.01  -0.01   0.01
    16   8     0.01   0.07   0.04    -0.03   0.08   0.01     0.01  -0.01  -0.01
    17   1     0.16   0.01  -0.42    -0.38  -0.04   0.43     0.01   0.00   0.01
    18   1     0.00   0.04   0.03    -0.07  -0.03   0.01    -0.01   0.00   0.01
    19   1    -0.02   0.02   0.04     0.05   0.07  -0.11    -0.01  -0.01   0.01
    20   6     0.00   0.00  -0.04     0.01  -0.08   0.04     0.01   0.01   0.00
    21   1    -0.34   0.24   0.22     0.32  -0.16  -0.16     0.01  -0.02  -0.02
    22   7     0.01  -0.09   0.05    -0.04   0.12  -0.01     0.01   0.00  -0.01
    23   6     0.03  -0.06  -0.02     0.09  -0.05   0.03    -0.01   0.00   0.00
    24   1     0.02  -0.42   0.46     0.06  -0.43   0.45     0.00   0.04  -0.03
    25   8    -0.05   0.02  -0.02    -0.06   0.00  -0.07     0.01   0.01   0.01
    26   1     0.04  -0.02   0.01     0.09  -0.13  -0.05    -0.02   0.00   0.00
    27  29     0.00   0.01  -0.01     0.00  -0.01   0.00     0.01   0.01   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    772.8141               780.8079               849.0541
 Red. masses --      3.7227                 3.7198                 2.5104
 Frc consts  --      1.3100                 1.3362                 1.0663
 IR Inten    --     66.3278                79.8202                26.4007
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.23  -0.07     0.02   0.02   0.00     0.08   0.14   0.16
     2   6     0.00  -0.02  -0.01     0.00  -0.01   0.00    -0.04  -0.11  -0.15
     3   6    -0.11   0.00   0.02    -0.01   0.00   0.00     0.09  -0.03  -0.06
     4   1     0.03   0.08   0.07     0.01   0.01   0.01     0.52   0.13   0.06
     5   1    -0.07   0.05   0.08     0.00   0.01   0.01     0.22   0.10   0.14
     6   1    -0.28   0.02   0.12    -0.03   0.00   0.01    -0.33   0.04   0.19
     7   7     0.06  -0.07   0.09     0.01  -0.01   0.01    -0.03   0.06  -0.01
     8   1    -0.19  -0.11   0.26    -0.02  -0.01   0.03    -0.31  -0.09   0.03
     9   1    -0.11  -0.09   0.11     0.00   0.00   0.01    -0.24   0.23   0.01
    10   1     0.17  -0.13  -0.04     0.02  -0.01   0.00     0.09  -0.02   0.00
    11   8    -0.16   0.05  -0.07    -0.01   0.00  -0.01     0.02  -0.09   0.02
    12   1    -0.22   0.65   0.00    -0.02   0.06   0.00     0.29  -0.20   0.11
    13   8     0.06  -0.18   0.02     0.01  -0.02   0.00    -0.11   0.03  -0.01
    14   1    -0.01   0.01   0.00     0.04  -0.09   0.08     0.01   0.02  -0.03
    15   6    -0.01   0.00   0.01     0.07   0.04  -0.07     0.01   0.00   0.00
    16   8     0.01   0.00   0.01    -0.14  -0.07  -0.12     0.00   0.00   0.00
    17   1     0.00   0.01   0.00     0.08  -0.06  -0.13    -0.02  -0.01   0.00
    18   1    -0.02   0.00   0.02     0.25   0.05  -0.20    -0.02   0.00   0.01
    19   1    -0.01   0.00   0.00     0.11  -0.04  -0.03     0.00   0.02  -0.01
    20   6     0.00   0.00  -0.03    -0.02  -0.07   0.34    -0.01   0.01  -0.01
    21   1     0.01   0.01   0.01    -0.17  -0.06  -0.01     0.00   0.00   0.00
    22   7     0.00   0.01   0.01    -0.04  -0.11  -0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.03   0.02  -0.01     0.01  -0.01   0.01
    24   1    -0.06  -0.01  -0.04     0.55   0.15   0.39     0.01   0.01   0.00
    25   8    -0.01  -0.02   0.00     0.09   0.15  -0.03     0.00   0.00   0.00
    26   1    -0.01   0.02   0.03     0.15  -0.11  -0.28    -0.01  -0.01   0.02
    27  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    853.9154               979.4261               981.1626
 Red. masses --      2.5167                 1.9722                 2.0362
 Frc consts  --      1.0812                 1.1147                 1.1549
 IR Inten    --     30.4037                 1.5008                 6.0938
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.01  -0.02  -0.04     0.00   0.00   0.01
     2   6     0.00   0.01   0.01    -0.06  -0.08   0.12     0.01   0.02  -0.02
     3   6    -0.01   0.00   0.00     0.10  -0.10   0.05    -0.02   0.02  -0.01
     4   1    -0.03  -0.01   0.00    -0.28   0.19   0.00     0.06  -0.03   0.00
     5   1    -0.02  -0.01  -0.01     0.71   0.12  -0.14    -0.13  -0.02   0.03
     6   1     0.02   0.00  -0.01    -0.16   0.16  -0.11     0.02  -0.03   0.02
     7   7     0.01   0.00   0.00    -0.08   0.12  -0.05     0.02  -0.02   0.01
     8   1     0.02   0.01   0.00    -0.27  -0.03   0.20     0.05   0.01  -0.04
     9   1     0.01  -0.01   0.00     0.05   0.03  -0.06    -0.01  -0.01   0.01
    10   1     0.00   0.00   0.00    -0.08   0.13  -0.06     0.02  -0.02   0.00
    11   8     0.00   0.01   0.00    -0.02   0.03  -0.02     0.00  -0.01   0.00
    12   1    -0.02   0.02  -0.01    -0.12   0.13  -0.05     0.02  -0.03   0.01
    13   8     0.01   0.00   0.00     0.04  -0.03  -0.02    -0.01   0.01   0.00
    14   1     0.20   0.32  -0.38     0.05   0.03  -0.01     0.29   0.17  -0.04
    15   6     0.11   0.01  -0.06    -0.02  -0.02   0.00    -0.10  -0.11  -0.03
    16   8    -0.09  -0.08   0.03    -0.01   0.00   0.00    -0.06  -0.01   0.01
    17   1    -0.30  -0.12  -0.04    -0.01   0.01   0.02    -0.05   0.04   0.08
    18   1    -0.29  -0.03   0.21     0.02   0.03   0.01     0.14   0.18   0.07
    19   1     0.00   0.24  -0.16    -0.07  -0.04   0.10    -0.41  -0.26   0.55
    20   6    -0.11   0.17  -0.09    -0.01   0.01   0.00    -0.04   0.03   0.01
    21   1     0.03   0.04  -0.02     0.01   0.01   0.01     0.05   0.08   0.07
    22   7    -0.06  -0.03  -0.03     0.02   0.02   0.01     0.11   0.10   0.06
    23   6     0.11  -0.13   0.06     0.01  -0.02  -0.03     0.04  -0.08  -0.14
    24   1     0.28   0.27   0.04     0.03   0.02   0.01     0.15   0.12   0.05
    25   8     0.06   0.03   0.06     0.00   0.01   0.00     0.02   0.03   0.02
    26   1    -0.14  -0.14   0.25     0.03  -0.01  -0.05     0.21  -0.04  -0.25
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1072.7059              1077.2883              1114.2967
 Red. masses --      1.4529                 1.4225                 1.5680
 Frc consts  --      0.9850                 0.9727                 1.1471
 IR Inten    --      5.5066                 0.6537                85.9644
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07  -0.03     0.00   0.00   0.00     0.01  -0.01   0.00
     2   6    -0.04   0.10   0.05     0.00   0.00   0.00    -0.15  -0.05   0.05
     3   6     0.04  -0.02  -0.10     0.00   0.00   0.00     0.09   0.09  -0.02
     4   1     0.52   0.12   0.03     0.01   0.01   0.00     0.22  -0.17  -0.03
     5   1     0.04   0.09   0.20     0.01   0.00   0.00    -0.27  -0.07   0.02
     6   1    -0.32  -0.01   0.18    -0.02   0.00   0.00     0.42  -0.12   0.02
     7   7     0.02  -0.06   0.03     0.00   0.00   0.00    -0.05   0.05   0.00
     8   1    -0.44   0.22   0.15    -0.01   0.01   0.00    -0.04  -0.19   0.19
     9   1     0.27  -0.35   0.02     0.00  -0.01   0.00     0.27  -0.02  -0.04
    10   1    -0.13   0.07  -0.07    -0.01   0.01   0.00     0.55  -0.37  -0.08
    11   8     0.00   0.02   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    12   1    -0.03   0.04  -0.01     0.00   0.00   0.00    -0.06   0.06  -0.03
    13   8     0.02   0.01   0.00     0.00   0.00   0.00     0.02  -0.01  -0.02
    14   1     0.00   0.00  -0.01    -0.19  -0.29   0.38    -0.01  -0.01   0.01
    15   6     0.00   0.00   0.00    -0.08   0.06   0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    17   1     0.01   0.00   0.00    -0.40  -0.17  -0.12    -0.01   0.00   0.01
    18   1    -0.01   0.00   0.01     0.29   0.05  -0.27     0.00  -0.01   0.00
    19   1     0.00   0.01  -0.01     0.12  -0.19   0.04     0.01   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03   0.05  -0.07     0.00   0.00   0.00
    21   1    -0.01  -0.01   0.00     0.08   0.15   0.01    -0.02  -0.01   0.00
    22   7     0.00   0.00   0.00    -0.03  -0.04  -0.03     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.11  -0.02   0.04     0.01   0.00   0.00
    24   1     0.00   0.00   0.00     0.04   0.03   0.02     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    26   1    -0.02   0.00   0.00     0.47   0.13  -0.13     0.01  -0.01  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1116.0499              1179.4853              1182.3828
 Red. masses --      1.5351                 2.5821                 2.8131
 Frc consts  --      1.1266                 2.1164                 2.3171
 IR Inten    --     72.9428               258.9141               227.7535
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.06   0.03
     2   6    -0.01   0.00   0.00     0.03  -0.02   0.01     0.23  -0.15   0.09
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.01    -0.12   0.00  -0.09
     4   1     0.01   0.00   0.00     0.05   0.00   0.00     0.33  -0.01   0.01
     5   1     0.00   0.00   0.00    -0.04   0.00   0.03    -0.28   0.03   0.20
     6   1     0.01   0.00   0.00    -0.06  -0.01   0.03    -0.35  -0.10   0.23
     7   7     0.00   0.00   0.00    -0.01   0.02   0.00    -0.09   0.15  -0.01
     8   1    -0.01   0.00   0.01     0.05  -0.03   0.02     0.36  -0.24   0.13
     9   1     0.01   0.00   0.00     0.04  -0.01  -0.01     0.28  -0.09  -0.05
    10   1     0.01  -0.01   0.00     0.00   0.01  -0.02     0.08   0.07  -0.18
    11   8     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.06   0.08  -0.04
    12   1     0.00   0.00   0.00     0.03  -0.03   0.00     0.20  -0.19   0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.01
    14   1     0.28   0.13  -0.04     0.13   0.13  -0.11    -0.02  -0.02   0.02
    15   6     0.00   0.02  -0.13    -0.04  -0.12   0.05     0.00   0.02  -0.01
    16   8     0.03   0.00  -0.01     0.01   0.02   0.00     0.00   0.00   0.00
    17   1     0.20   0.08  -0.16     0.47   0.17  -0.12    -0.07  -0.03   0.02
    18   1     0.30   0.26  -0.13    -0.23  -0.03   0.30     0.04   0.01  -0.05
    19   1    -0.15  -0.12   0.23    -0.21   0.00   0.16     0.03   0.00  -0.02
    20   6     0.01   0.00   0.00     0.00   0.01   0.03     0.00   0.00   0.00
    21   1     0.63   0.21  -0.04     0.18  -0.18  -0.16    -0.03   0.03   0.02
    22   7    -0.06  -0.02   0.00    -0.16  -0.06  -0.04     0.03   0.01   0.01
    23   6    -0.08  -0.03   0.13     0.21   0.18  -0.01    -0.03  -0.03   0.00
    24   1    -0.07  -0.06  -0.02     0.20   0.13   0.03    -0.03  -0.02   0.00
    25   8     0.00  -0.01  -0.01    -0.05  -0.05  -0.02     0.01   0.01   0.00
    26   1     0.01   0.15   0.22     0.35   0.21  -0.09    -0.06  -0.04   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1225.0259              1239.1641              1257.6227
 Red. masses --      1.3363                 1.2290                 1.9068
 Frc consts  --      1.1815                 1.1119                 1.7769
 IR Inten    --     77.4570               106.3471               165.2808
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04   0.04   0.02    -0.05   0.04  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00  -0.07     0.07   0.01   0.01
     3   6     0.00   0.00   0.00     0.00  -0.03   0.04    -0.03  -0.03  -0.02
     4   1     0.00   0.00   0.00    -0.15   0.01   0.01     0.04   0.06   0.01
     5   1     0.00   0.00   0.00     0.13   0.00  -0.09     0.05   0.03   0.05
     6   1     0.00   0.00   0.00     0.00   0.06  -0.09    -0.21   0.01   0.05
     7   7     0.00   0.00   0.00    -0.06   0.01   0.06    -0.05   0.02   0.02
     8   1     0.00   0.00   0.00     0.06   0.24  -0.47     0.21  -0.14   0.14
     9   1     0.00   0.00   0.00     0.57  -0.47   0.01     0.15  -0.01  -0.01
    10   1     0.00   0.00   0.00     0.12  -0.04  -0.25     0.21  -0.14  -0.06
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.13  -0.12   0.01
    12   1     0.00   0.00   0.00     0.07  -0.09   0.02    -0.58   0.59  -0.13
    13   8     0.00   0.00   0.00    -0.02   0.00   0.01    -0.08   0.06   0.04
    14   1    -0.14  -0.12   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.64   0.29   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.04  -0.08  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.17  -0.01  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.25  -0.16  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.05   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.10  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.04  -0.39  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1264.6307              1308.6594              1317.5970
 Red. masses --      1.8042                 1.4863                 1.4475
 Frc consts  --      1.7001                 1.4997                 1.4806
 IR Inten    --    171.4840                30.4256                17.5246
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02   0.16  -0.02     0.00  -0.01   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.09   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03   0.20   0.03     0.00  -0.01   0.00
     5   1     0.00   0.00   0.00     0.27   0.07   0.04    -0.01   0.00   0.00
     6   1     0.00   0.00   0.00    -0.22   0.07  -0.04     0.01   0.00   0.00
     7   7     0.00   0.00   0.00    -0.05  -0.04   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.25  -0.07   0.16    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.27  -0.03     0.01  -0.01   0.00
    10   1     0.00   0.00   0.00     0.52  -0.46   0.06    -0.01   0.01   0.00
    11   8     0.00   0.00   0.00    -0.03   0.02   0.02     0.00   0.00   0.00
    12   1    -0.01   0.00   0.00     0.25  -0.25   0.08    -0.01   0.01   0.00
    13   8     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    14   1     0.01  -0.02   0.05    -0.01   0.00  -0.01    -0.15   0.00  -0.13
    15   6    -0.01   0.03  -0.03     0.00   0.00   0.00     0.05  -0.01   0.08
    16   8     0.11   0.02  -0.01     0.00   0.00   0.00     0.02   0.01   0.00
    17   1     0.01   0.00   0.07    -0.01  -0.01  -0.01    -0.18  -0.07  -0.20
    18   1     0.12   0.05  -0.11    -0.01  -0.01   0.00    -0.17  -0.17   0.08
    19   1     0.03  -0.05   0.01     0.00   0.01  -0.01     0.09   0.18  -0.20
    20   6     0.01   0.07   0.02     0.00   0.00   0.00     0.01  -0.02   0.01
    21   1    -0.16  -0.06   0.01     0.01   0.01   0.00     0.59   0.33   0.07
    22   7     0.03   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.06
    23   6    -0.02  -0.04   0.04     0.00   0.00   0.00    -0.08  -0.02  -0.13
    24   1     0.71   0.51   0.17     0.01   0.01   0.00     0.22   0.19   0.06
    25   8    -0.15  -0.09  -0.02     0.00   0.00   0.00    -0.03   0.01   0.01
    26   1    -0.14  -0.24  -0.05     0.01   0.01   0.00     0.21   0.30  -0.10
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1374.1376              1377.3795              1436.7159
 Red. masses --      1.4964                 1.4985                 1.4538
 Frc consts  --      1.6648                 1.6750                 1.7680
 IR Inten    --     11.7681                14.8288                69.5175
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.08     0.00   0.00   0.00     0.03  -0.07   0.11
     2   6    -0.14   0.01   0.09     0.00   0.00   0.00     0.09  -0.02   0.05
     3   6     0.01  -0.04  -0.06     0.00   0.00   0.00    -0.03   0.01   0.00
     4   1     0.21   0.10   0.00    -0.01   0.00   0.00     0.02  -0.05   0.01
     5   1     0.12   0.07   0.13     0.00   0.00   0.00     0.06   0.06   0.01
     6   1    -0.11  -0.05   0.06     0.00   0.00   0.00     0.09  -0.07   0.03
     7   7     0.03   0.00  -0.02     0.00   0.00   0.00    -0.04  -0.03  -0.04
     8   1     0.73  -0.02  -0.48    -0.02   0.00   0.01    -0.39   0.52  -0.39
     9   1    -0.11   0.00   0.01     0.00   0.00   0.00    -0.12   0.30  -0.06
    10   1    -0.09   0.06   0.08     0.00   0.00   0.00     0.26  -0.28   0.05
    11   8    -0.01   0.01  -0.03     0.00   0.00   0.00     0.00   0.03  -0.05
    12   1    -0.15   0.14  -0.06     0.00   0.00   0.00    -0.22   0.24  -0.09
    13   8     0.00  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
    14   1     0.00   0.00   0.00     0.07   0.10  -0.19     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.06  -0.05   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.04  -0.03   0.08    -0.01   0.00   0.00
    18   1     0.00   0.00   0.00    -0.05   0.01   0.13     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.06   0.17  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.09   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.15   0.00   0.01     0.01   0.00   0.00
    22   7     0.00   0.00   0.00     0.03   0.00  -0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.12   0.02   0.11     0.00   0.00   0.00
    24   1    -0.01  -0.01   0.00    -0.14  -0.14  -0.04     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
    26   1     0.02   0.00  -0.01     0.62  -0.10  -0.62    -0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1444.4774              1474.5546              1477.0993
 Red. masses --      1.3490                 1.2621                 1.2489
 Frc consts  --      1.6584                 1.6168                 1.6055
 IR Inten    --     40.0348                 8.0737                 8.2701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.03   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02  -0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.13   0.00   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.54  -0.13   0.15     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.48   0.15  -0.31     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.41  -0.10  -0.22     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
     8   1    -0.01   0.01  -0.01     0.04  -0.15   0.17     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.03  -0.07   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.07   0.07  -0.02     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.05   0.06  -0.02     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    14   1    -0.04   0.00  -0.04     0.00   0.00   0.00    -0.33  -0.45   0.20
    15   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.09   0.05  -0.09
    16   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.24   0.13   0.17     0.00   0.00   0.00    -0.03  -0.02  -0.03
    18   1    -0.07  -0.09  -0.03     0.00   0.00   0.00    -0.44  -0.06   0.23
    19   1     0.02  -0.04   0.06     0.00   0.00   0.00    -0.30  -0.02   0.50
    20   6     0.00  -0.08  -0.05     0.00   0.00   0.00    -0.01  -0.03  -0.03
    21   1    -0.34  -0.20  -0.07     0.00   0.00   0.00     0.06   0.03   0.01
    22   7    -0.01   0.05  -0.04     0.00   0.00   0.00     0.00  -0.01   0.01
    23   6    -0.05  -0.10   0.02     0.00   0.00   0.00    -0.01   0.02   0.02
    24   1     0.17   0.15   0.06     0.00   0.00   0.00     0.05   0.05   0.02
    25   8     0.00   0.04   0.03     0.00   0.00   0.00     0.00   0.01   0.01
    26   1     0.42   0.60   0.29     0.00   0.00   0.00    -0.04  -0.13  -0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1509.7266              1526.3529              1544.9074
 Red. masses --      1.9205                 1.7664                 1.0504
 Frc consts  --      2.5790                 2.4247                 1.4772
 IR Inten    --     70.7053                66.1505                18.3555
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.14   0.17     0.00   0.01  -0.01     0.00   0.00   0.00
     2   6    -0.01   0.05  -0.10     0.00   0.00   0.00     0.00   0.01   0.00
     3   6     0.06  -0.02   0.05     0.00   0.00   0.00     0.00   0.01   0.00
     4   1    -0.06   0.11   0.03     0.00  -0.01   0.00    -0.02  -0.14  -0.02
     5   1    -0.34  -0.30  -0.24     0.02   0.02   0.01     0.04   0.00  -0.08
     6   1    -0.32   0.40  -0.26     0.01  -0.02   0.02    -0.07  -0.02   0.09
     7   7     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07  -0.26   0.29    -0.01   0.01  -0.01     0.01   0.00   0.00
     9   1     0.09  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.06  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.02   0.05  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23   0.25  -0.10     0.01  -0.01   0.00     0.00   0.00   0.00
    13   8    -0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.05   0.10  -0.13     0.47  -0.05   0.49
    15   6     0.00   0.00   0.00     0.02   0.07   0.01    -0.02   0.01  -0.04
    16   8     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.03   0.02  -0.03    -0.01   0.00  -0.01
    18   1    -0.01  -0.02  -0.01    -0.31  -0.50  -0.27    -0.35   0.15   0.37
    19   1     0.01  -0.02   0.01     0.16  -0.43   0.34     0.32  -0.23  -0.22
    20   6     0.01   0.01   0.01     0.03   0.17   0.13     0.00   0.01   0.01
    21   1    -0.01  -0.01   0.00     0.02  -0.04  -0.02     0.01   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    23   6     0.00  -0.01   0.00     0.01  -0.06  -0.05    -0.02  -0.01  -0.02
    24   1    -0.01  -0.01   0.00    -0.23  -0.21  -0.09    -0.01  -0.01   0.00
    25   8     0.00   0.00   0.00    -0.02  -0.07  -0.05     0.00   0.00   0.00
    26   1     0.01   0.02   0.01     0.04   0.17   0.13     0.05   0.06  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1545.0370              1558.1583              1563.9197
 Red. masses --      1.0488                 1.2305                 1.4639
 Frc consts  --      1.4751                 1.7602                 2.1095
 IR Inten    --     16.0392                60.3973               102.5979
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.02  -0.06   0.07     0.00   0.00  -0.01
     2   6     0.01  -0.03   0.00     0.00   0.03  -0.09     0.00   0.00   0.01
     3   6    -0.02  -0.04   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
     4   1     0.07   0.67   0.11    -0.43   0.03  -0.11     0.02   0.00   0.01
     5   1    -0.19   0.02   0.39     0.22   0.27   0.47    -0.01  -0.01  -0.02
     6   1     0.35   0.07  -0.42     0.24  -0.39   0.35    -0.01   0.02  -0.02
     7   7     0.00   0.01   0.00     0.00   0.01   0.02     0.00   0.00   0.00
     8   1    -0.07   0.01  -0.01     0.00  -0.17   0.19     0.00   0.01  -0.01
     9   1     0.00  -0.02   0.00     0.07  -0.09   0.01    -0.01   0.01   0.00
    10   1    -0.01   0.01   0.01    -0.05   0.06  -0.04     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07   0.08  -0.03     0.01  -0.01   0.00
    13   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.10  -0.01   0.10    -0.01  -0.02   0.01    -0.24  -0.34   0.20
    15   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.02  -0.02  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.05   0.01
    18   1    -0.08   0.03   0.07     0.01   0.02   0.01     0.21   0.43   0.26
    19   1     0.07  -0.05  -0.04    -0.01   0.03  -0.01    -0.25   0.46  -0.17
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.12   0.09
    21   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.04  -0.07  -0.03
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.09  -0.06
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.13  -0.05
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.05  -0.03
    26   1     0.01   0.01  -0.01     0.00   0.01   0.01     0.03   0.21   0.20
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1710.8372              1715.5976              1794.1382
 Red. masses --      1.1010                 1.0904                 9.3507
 Frc consts  --      1.8987                 1.8909                17.7340
 IR Inten    --    114.4689                88.3244              1031.7436
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.10  -0.06  -0.07
     2   6     0.00   0.00   0.00     0.02   0.00  -0.01    -0.01   0.00   0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.01   0.00  -0.01
     7   7     0.00  -0.01   0.01     0.00   0.06  -0.04     0.01   0.00   0.00
     8   1     0.00   0.00   0.00    -0.03   0.02   0.00    -0.02   0.01   0.00
     9   1     0.03   0.08  -0.01    -0.26  -0.63   0.04    -0.03   0.01   0.00
    10   1    -0.01   0.03  -0.08     0.11  -0.21   0.67     0.02  -0.01   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.06   0.02
    13   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.06   0.04   0.04
    14   1    -0.01  -0.01   0.02     0.00   0.00   0.00     0.01   0.04  -0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    16   8    -0.02   0.00   0.00     0.00   0.00   0.00    -0.39  -0.04   0.09
    17   1     0.21   0.00   0.67     0.03   0.00   0.08    -0.14  -0.04  -0.24
    18   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.03   0.00  -0.02
    19   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    20   6     0.03   0.01   0.00     0.00   0.00   0.00     0.68   0.06  -0.16
    21   1    -0.05   0.65   0.22    -0.01   0.08   0.03    -0.01  -0.22  -0.07
    22   7    -0.02  -0.05  -0.05     0.00  -0.01  -0.01     0.01   0.00   0.01
    23   6     0.02   0.00  -0.02     0.00   0.00   0.00    -0.07   0.04   0.06
    24   1     0.01   0.00   0.00     0.00   0.00   0.00     0.31   0.24   0.09
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.03   0.00
    26   1    -0.03  -0.01   0.01     0.00   0.00   0.00    -0.02   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1827.1881              3147.3367              3151.0723
 Red. masses --      9.8836                 1.0380                 1.0374
 Frc consts  --     19.4415                 6.0580                 6.0688
 IR Inten    --    585.9813                15.0985                12.2049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.54  -0.32  -0.33     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05   0.00   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05   0.02   0.00     0.00   0.00   0.00
     4   1     0.04   0.00   0.02    -0.11  -0.07   0.53     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.17   0.38  -0.13     0.00   0.00   0.00
     6   1     0.02   0.00  -0.02    -0.28  -0.53  -0.38     0.00   0.00   0.00
     7   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.01   0.01     0.03   0.05   0.04     0.00   0.00   0.00
     9   1     0.00   0.23  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.05  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.06   0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.27  -0.28   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.33   0.20   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.26   0.39   0.28
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.04
    16   8     0.08   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05   0.01   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.35  -0.42   0.43
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.30  -0.24  -0.24
    20   6    -0.14  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.03   0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    24   1    -0.06  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.05   0.05  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3173.8107              3176.3949              3226.0912
 Red. masses --      1.0840                 1.0843                 1.1039
 Frc consts  --      6.4332                 6.4454                 6.7694
 IR Inten    --      6.6704                 6.2838                17.7686
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.06  -0.04     0.00  -0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.04  -0.08
     4   1     0.00   0.00   0.00     0.03   0.02  -0.12    -0.15  -0.10   0.69
     5   1     0.00   0.00   0.00     0.03  -0.08   0.03    -0.07   0.14  -0.06
     6   1     0.00   0.00   0.00    -0.02  -0.04  -0.03     0.27   0.49   0.34
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.37   0.75   0.51     0.06   0.11   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.06   0.09   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.06  -0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.04   0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.52  -0.57   0.61     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3231.1924              3249.6760              3250.6386
 Red. masses --      1.1040                 1.1031                 1.1037
 Frc consts  --      6.7913                 6.8634                 6.8713
 IR Inten    --     15.0825                10.4453                 9.0274
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.08   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09   0.04  -0.40     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.35   0.76  -0.26     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.09   0.15   0.12     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02   0.03   0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.33   0.48   0.37     0.00   0.00   0.00    -0.23   0.31   0.23
    15   6     0.07  -0.06   0.01     0.00   0.00   0.00    -0.04  -0.05  -0.07
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.33   0.40  -0.43     0.00   0.00   0.00     0.10  -0.13   0.12
    19   1    -0.12  -0.12  -0.10     0.00   0.00   0.00     0.58   0.47   0.44
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.06   0.07  -0.08     0.00   0.00   0.00     0.02  -0.02   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3608.3704              3609.2854              3681.8888
 Red. masses --      1.0549                 1.0538                 1.0927
 Frc consts  --      8.0923                 8.0879                 8.7275
 IR Inten    --     58.2795                34.4341                76.0483
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01   0.01  -0.01    -0.02  -0.04   0.03    -0.03  -0.04  -0.06
     8   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.01
     9   1     0.02   0.01   0.17    -0.08  -0.05  -0.57     0.08   0.05   0.79
    10   1    -0.13  -0.18  -0.05     0.44   0.61   0.15     0.35   0.47   0.10
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.17   0.46   0.02    -0.05   0.13   0.00     0.00   0.00   0.00
    18   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.14  -0.28   0.76     0.04  -0.08   0.23     0.00   0.00   0.00
    22   7     0.00  -0.01  -0.06     0.00   0.00  -0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3689.2112              3884.5809              3893.2829
 Red. masses --      1.0913                 1.0655                 1.0655
 Frc consts  --      8.7512                 9.4728                 9.5153
 IR Inten    --     87.3674               257.7037               227.2601
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.06
    12   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.34  -0.15   0.92
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.31   0.80   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.07   0.16  -0.47     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.03  -0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.53   0.59   0.61     0.01  -0.01  -0.01
    25   8     0.00   0.00   0.00     0.03  -0.04  -0.04     0.00   0.00   0.00
    26   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2826.099424736.369436107.79061
           X            0.99957  -0.01026  -0.02760
           Y            0.01033   0.99994   0.00243
           Z            0.02757  -0.00272   0.99962
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03065     0.01829     0.01418
 Rotational constants (GHZ):           0.63860     0.38104     0.29548
 Zero-point vibrational energy     611683.0 (Joules/Mol)
                                  146.19576 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     52.33    53.87    72.79    83.21   136.92
          (Kelvin)            156.39   173.53   200.31   225.04   251.94
                              300.09   304.66   348.66   354.38   417.34
                              422.10   426.77   438.62   532.58   550.64
                              740.06   749.30   775.02   784.89   867.67
                              885.07   925.78   929.51   989.54  1008.91
                             1111.91  1123.41  1221.60  1228.59  1409.17
                             1411.67  1543.38  1549.98  1603.22  1605.74
                             1697.01  1701.18  1762.54  1782.88  1809.44
                             1819.52  1882.87  1895.73  1977.08  1981.74
                             2067.11  2078.28  2121.55  2125.21  2172.16
                             2196.08  2222.77  2222.96  2241.84  2250.13
                             2461.51  2468.36  2581.36  2628.91  4528.31
                             4533.68  4566.40  4570.12  4641.62  4648.96
                             4675.55  4676.94  5191.63  5192.95  5297.41
                             5307.95  5589.04  5601.56
 
 Zero-point correction=                           0.232978 (Hartree/Particle)
 Thermal correction to Energy=                    0.249978
 Thermal correction to Enthalpy=                  0.250923
 Thermal correction to Gibbs Free Energy=         0.186036
 Sum of electronic and zero-point Energies=          -2747.368009
 Sum of electronic and thermal Energies=             -2747.351009
 Sum of electronic and thermal Enthalpies=           -2747.350065
 Sum of electronic and thermal Free Energies=        -2747.414952
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.864             59.630            136.566
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.769
 Vibrational            155.086             53.668             59.675
 Vibration     1          0.594              1.982              5.447
 Vibration     2          0.594              1.982              5.390
 Vibration     3          0.595              1.977              4.794
 Vibration     4          0.596              1.974              4.530
 Vibration     5          0.603              1.953              3.551
 Vibration     6          0.606              1.942              3.292
 Vibration     7          0.609              1.932              3.091
 Vibration     8          0.615              1.914              2.814
 Vibration     9          0.620              1.895              2.593
 Vibration    10          0.627              1.873              2.380
 Vibration    11          0.642              1.828              2.056
 Vibration    12          0.643              1.823              2.029
 Vibration    13          0.659              1.775              1.786
 Vibration    14          0.661              1.769              1.757
 Vibration    15          0.686              1.692              1.474
 Vibration    16          0.688              1.686              1.454
 Vibration    17          0.690              1.680              1.436
 Vibration    18          0.696              1.664              1.390
 Vibration    19          0.742              1.534              1.079
 Vibration    20          0.752              1.507              1.028
 Vibration    21          0.869              1.218              0.623
 Vibration    22          0.876              1.204              0.608
 Vibration    23          0.894              1.165              0.568
 Vibration    24          0.901              1.149              0.554
 Vibration    25          0.961              1.025              0.444
 Vibration    26          0.975              1.000              0.424
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.269014D-85        -85.570226       -197.032726
 Total V=0       0.390734D+22         21.591881         49.717143
 Vib (Bot)       0.230587-100       -100.637165       -231.725635
 Vib (Bot)    1  0.568985D+01          0.755101          1.738684
 Vib (Bot)    2  0.552719D+01          0.742504          1.709680
 Vib (Bot)    3  0.408575D+01          0.611272          1.407506
 Vib (Bot)    4  0.357141D+01          0.552839          1.272959
 Vib (Bot)    5  0.215858D+01          0.334169          0.769452
 Vib (Bot)    6  0.188478D+01          0.275260          0.633809
 Vib (Bot)    7  0.169418D+01          0.228960          0.527200
 Vib (Bot)    8  0.146078D+01          0.164585          0.378971
 Vib (Bot)    9  0.129395D+01          0.111916          0.257696
 Vib (Bot)   10  0.114895D+01          0.060301          0.138848
 Vib (Bot)   11  0.952789D+00         -0.021003         -0.048361
 Vib (Bot)   12  0.937309D+00         -0.028117         -0.064742
 Vib (Bot)   13  0.808291D+00         -0.092432         -0.212833
 Vib (Bot)   14  0.793761D+00         -0.100310         -0.230973
 Vib (Bot)   15  0.659246D+00         -0.180952         -0.416658
 Vib (Bot)   16  0.650639D+00         -0.186660         -0.429801
 Vib (Bot)   17  0.642354D+00         -0.192226         -0.442616
 Vib (Bot)   18  0.622105D+00         -0.206137         -0.474647
 Vib (Bot)   19  0.491776D+00         -0.308233         -0.709732
 Vib (Bot)   20  0.471533D+00         -0.326488         -0.751766
 Vib (Bot)   21  0.315426D+00         -0.501102         -1.153831
 Vib (Bot)   22  0.309714D+00         -0.509040         -1.172107
 Vib (Bot)   23  0.294494D+00         -0.530924         -1.222497
 Vib (Bot)   24  0.288908D+00         -0.539241         -1.241648
 Vib (Bot)   25  0.246823D+00         -0.607615         -1.399084
 Vib (Bot)   26  0.238945D+00         -0.621702         -1.431522
 Vib (V=0)       0.334920D+07          6.524942         15.024233
 Vib (V=0)    1  0.621178D+01          0.793216          1.826447
 Vib (V=0)    2  0.604976D+01          0.781738          1.800018
 Vib (V=0)    3  0.461623D+01          0.664288          1.529579
 Vib (V=0)    4  0.410624D+01          0.613444          1.412507
 Vib (V=0)    5  0.271573D+01          0.433887          0.999063
 Vib (V=0)    6  0.244997D+01          0.389161          0.896075
 Vib (V=0)    7  0.226642D+01          0.355341          0.818203
 Vib (V=0)    8  0.204398D+01          0.310477          0.714900
 Vib (V=0)    9  0.188719D+01          0.275815          0.635089
 Vib (V=0)   10  0.175303D+01          0.243789          0.561346
 Vib (V=0)   11  0.157601D+01          0.197560          0.454899
 Vib (V=0)   12  0.156233D+01          0.193773          0.446179
 Vib (V=0)   13  0.145044D+01          0.161500          0.371866
 Vib (V=0)   14  0.143811D+01          0.157793          0.363332
 Vib (V=0)   15  0.132741D+01          0.123005          0.283229
 Vib (V=0)   16  0.132057D+01          0.120761          0.278061
 Vib (V=0)   17  0.131401D+01          0.118600          0.273086
 Vib (V=0)   18  0.129813D+01          0.113319          0.260926
 Vib (V=0)   19  0.120132D+01          0.079657          0.183417
 Vib (V=0)   20  0.118727D+01          0.074550          0.171659
 Vib (V=0)   21  0.109118D+01          0.037896          0.087260
 Vib (V=0)   22  0.108815D+01          0.036689          0.084481
 Vib (V=0)   23  0.108028D+01          0.033537          0.077222
 Vib (V=0)   24  0.107747D+01          0.032404          0.074613
 Vib (V=0)   25  0.105760D+01          0.024323          0.056005
 Vib (V=0)   26  0.105416D+01          0.022907          0.052745
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.323672D+07          6.510105         14.990071
 
                                                       Ala_RS_Trans_Neu_CuCl_4
                                                             IR Spectrum
 
     33    33 33       33333333                                     1111111111111111111111111111                                     
     88    66 66       22221111                                     87775555554444333322221111009988777666665555333222222211111      
     98    88 00       55327754                                     2911654421774377106532871177875487084410432187099944107532095533 
     35    92 98       10166417                                     7461485560754774895895296473194913186353691430573062295691958176 
 
     XX    XX XX       XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX    X                                                        XXXXX             XXXXXX X      X XX  XX                         
     XX                                                             XX                XX  XX          XX                             
     XX                                                             XX                    XX           X                             
      X                                                             XX                     X                                         
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000036   -0.000005772   -0.000002202
      2        6          -0.000000038    0.000000151   -0.000000911
      3        6          -0.000000287   -0.000000614   -0.000001290
      4        1           0.000000173    0.000003480   -0.000000607
      5        1          -0.000001205   -0.000002286   -0.000005015
      6        1           0.000000591   -0.000003310    0.000001776
      7        7           0.000000668    0.000002719    0.000005422
      8        1          -0.000000755    0.000003500   -0.000003955
      9        1           0.000000133    0.000006839    0.000003161
     10        1           0.000001460    0.000000552    0.000005202
     11        8          -0.000001280   -0.000008842   -0.000006024
     12        1          -0.000001915   -0.000011720   -0.000006921
     13        8           0.000000588   -0.000006537   -0.000000300
     14        1           0.000000461   -0.000002901    0.000001393
     15        6           0.000000132   -0.000001069   -0.000001404
     16        8          -0.000000901    0.000003530   -0.000001081
     17        1           0.000001228   -0.000001690    0.000007611
     18        1           0.000000062   -0.000003260   -0.000004023
     19        1          -0.000000787    0.000002062   -0.000003947
     20        6           0.000000779    0.000005020   -0.000005280
     21        1          -0.000001052   -0.000006031    0.000002719
     22        7           0.000000601   -0.000000605    0.000006120
     23        6          -0.000000121    0.000002595    0.000001628
     24        1          -0.000001931    0.000009658   -0.000008199
     25        8          -0.000001478    0.000008296   -0.000006735
     26        1           0.000000975    0.000005441    0.000004416
     27       29           0.000001169    0.000000991    0.000005463
     28       17           0.000002764   -0.000000197    0.000012981
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012981 RMS     0.000004116
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Jul 28 18:31:02 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0246\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\28-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Trans_Neu
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 \H,4.1306280875,-0.696887132,-1.7748333103\H,4.3310599521,-1.778858528
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 THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE
 BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND
 BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS.
 POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS.
 ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER,
 AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING,
 THROW AWAY THE COOT AND EAT THE BRICK.
 Job cpu time:       0 days 15 hours 52 minutes 48.9 seconds.
 File lengths (MBytes):  RWF=   1094 Int=      0 D2E=      0 Chk=     24 Scr=      2
 Normal termination of Gaussian 09 at Wed Jul 28 18:31:03 2021.
